ChemSpider 2D Image | (2E)-2-benzoyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-propenenitrile | C24H27NO2

(2E)-2-benzoyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-propenenitrile

  • Molecular FormulaC24H27NO2
  • Average mass361.477 Da
  • Monoisotopic mass361.204193 Da
  • ChemSpider ID4773687
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-benzoyl-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-propenenitrile
(2E)-2-Benzoyl-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-Benzoyl-3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]acrylonitrile [ACD/IUPAC Name]
(2E)-2-Benzoyl-3-[4-hydroxy-3,5-bis(2-méthyl-2-propanyl)phényl]acrylonitrile [French] [ACD/IUPAC Name]
Benzenepropanenitrile, α-[[3,5-bis(1,1-dimethylethyl)-4-hydroxyphenyl]methylene]-β-oxo-, (αE)- [ACD/Index Name]
MFCD00245537 [MDL number]
(2E)-2-[(E)-benzoyl]-3-(3,5-di-tert-butyl-4-hydroxyphenyl)prop-2-enenitrile
(2E)-3-[3,5-bis(tert-butyl)-4-hydroxyphenyl]-2-(phenylcarbonyl)prop-2-enenitrile
(E)-2-benzoyl-3-[3,5-di(tert-butyl)-4-hydroxyphenyl]-2-propenenitrile
144782-39-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 475.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±3.0 kJ/mol
Flash Point: 241.3±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 110.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.51
ACD/LogD (pH 5.5): 6.38
ACD/BCF (pH 5.5): 41423.48
ACD/KOC (pH 5.5): 70241.05
ACD/LogD (pH 7.4): 6.37
ACD/BCF (pH 7.4): 40971.79
ACD/KOC (pH 7.4): 69475.12
Polar Surface Area: 61 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 331.3±3.0 cm3

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  7.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.05E-011  (Modified Grain method)
    Subcooled liquid VP: 6.22E-009 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.00452
       log Kow used: 7.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5673 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Phenols
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.419E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.47  (KowWin est)
  Log Kaw used:  -10.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.305
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7653
   Biowin2 (Non-Linear Model)     :   0.7905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9496  (months      )
   Biowin4 (Primary Survey Model) :   2.9765  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0917
   Biowin6 (MITI Non-Linear Model):   0.0102
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1443
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.29E-007 Pa (6.22E-009 mm Hg)
  Log Koa (Koawin est  ): 18.305
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62 
       Octanol/air (Koa) model:  4.95E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.9130 E-12 cm3/molecule-sec
      Half-Life =     0.769 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.225 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.869E+005
      Log Koc:  5.272 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.871 (BCF = 743.8)
       log Kow used: 7.47 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.109E+009  hours   (1.296E+008 days)
    Half-Life from Model Lake : 3.392E+010  hours   (1.413E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000155        17.2         1000       
   Water     1.2             1.44e+003    1000       
   Soil      42.4            2.88e+003    1000       
   Sediment  56.4            1.3e+004     0          
     Persistence Time: 6.2e+003 hr




                    

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