Bitertanol

The Bitertanol, with the CAS registry number 55179-31-2 and EINECS registry number 259-513-5, has the systematic name of 1-(biphenyl-4-yloxy)-3,3-dimethyl-1-(1H-1,2,4-triazol-1-yl)butan-2-ol. And the molecular formula of this chemical is C₂₀H₂₃N₃O₂. It belongs to the following product categories: Biphenyl & Diphenyl ether; Traizoles; A-BAlphabetic; Alpha sort; B; BI - BZPesticides; Fungicides; Pesticides & Metabolites; Alphabetic; BA - BH.

The physical properties of Bitertanol are as following: (1)ACD/LogP: 4.02; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.02; (4)ACD/LogD (pH 7.4): 4.02; (5)ACD/BCF (pH 5.5): 662.86; (6)ACD/BCF (pH 7.4): 663.43; (7)ACD/KOC (pH 5.5): 3639.7; (8)ACD/KOC (pH 7.4): 3642.86; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 49.17 Å²; (13)Index of Refraction: 1.586; (14)Molar Refractivity: 99.35 cm³; (15)Molar Volume: 295.7 cm³; (16)Polarizability: 39.38×10^-24cm³; (17)Surface Tension: 42 dyne/cm; (18)Density: 1.14 g/cm³; (19)Flash Point: 281.2 °C; (20)Enthalpy of Vaporization: 86.22 kJ/mol; (21)Boiling Point: 541.4 °C at 760 mmHg; (22)Vapour Pressure: 1.49E-12 mmHg at 25°C.

Preparation and uses of Bitertanol: It can be prepared by the reduction of 1-[(1,1'-biphenyl)-4-oxy]-3,3-dimethyl-1-(1H-1, 2,4-triazolyl-1)-2-butanone with sodium borohydride or formic acid, triethylamine in the solvent methanol aqueous solution for 12 hours. In addition, it is used as universal, effective and systemic triazole fungicide to control scab, fowl-brood in fruit tree, leaf spot in banana plant and so on.

You can still convert the following datas into molecular structure:
(1)SMILES: O(c2ccc(c1ccccc1)cc2)C(n3ncnc3)C(O)C(C)(C)C
(2)InChI: InChI=1/C20H23N3O2/c1-20(2,3)18(24)19(23-14-21-13-22-23)25-17-11-9-16(10-12-17)15-7-5-4-6-8-15/h4-14,18-19,24H,1-3H3
(3)InChIKey: VGPIBGGRCVEHQZ-UHFFFAOYAU

The toxicity data is as follows: