ChemSpider 2D Image | 4-[3-(Benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-bis(2-methyl-2-propanyl)phenol | C31H34N4O2S

4-[3-(Benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-bis(2-methyl-2-propanyl)phenol

  • Molecular FormulaC31H34N4O2S
  • Average mass526.692 Da
  • Monoisotopic mass526.240234 Da
  • ChemSpider ID22200324

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-[3-(Benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-bis(2-methyl-2-propanyl)phenol [ACD/IUPAC Name]
4-[3-(Benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-bis(2-methyl-2-propanyl)phenol [German] [ACD/IUPAC Name]
4-[3-(Benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazépin-6-yl]-2,6-bis(2-méthyl-2-propanyl)phénol [French] [ACD/IUPAC Name]
Phenol, 4-[6,7-dihydro-3-[(phenylmethyl)thio]-1,2,4-triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-bis(1,1-dimethylethyl)- [ACD/Index Name]
4-[3-(benzylsulfanyl)-6,7-dihydro[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]-2,6-ditert-butylphenol

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 688.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.6±3.0 kJ/mol
Flash Point: 370.2±34.3 °C
Index of Refraction: 1.663
Molar Refractivity: 153.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 7.37
ACD/LogD (pH 5.5): 7.35
ACD/BCF (pH 5.5): 225633.73
ACD/KOC (pH 5.5): 236337.31
ACD/LogD (pH 7.4): 7.35
ACD/BCF (pH 7.4): 225593.11
ACD/KOC (pH 7.4): 236294.77
Polar Surface Area: 105 Å2
Polarizability: 60.8±0.5 10-24cm3
Surface Tension: 66.1±5.0 dyne/cm
Molar Volume: 414.1±5.0 cm3

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