ChemSpider 2D Image | (2E)-3-(4-Bromophenyl)-2-[(4-methylphenyl)sulfonyl]acrylonitrile | C16H12BrNO2S

(2E)-3-(4-Bromophenyl)-2-[(4-methylphenyl)sulfonyl]acrylonitrile

  • Molecular FormulaC16H12BrNO2S
  • Average mass362.241 Da
  • Monoisotopic mass360.977203 Da
  • ChemSpider ID1342734

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Bromophenyl)-2-[(4-methylphenyl)sulfonyl]acrylonitrile [ACD/IUPAC Name]
(2E)-3-(4-Bromophényl)-2-[(4-méthylphényl)sulfonyl]acrylonitrile [French] [ACD/IUPAC Name]
(2E)-3-(4-Bromphenyl)-2-[(4-methylphenyl)sulfonyl]acrylonitril [German] [ACD/IUPAC Name]
2-Propenenitrile, 3-(4-bromophenyl)-2-[(4-methylphenyl)sulfonyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-bromophenyl)-2-(4-methylbenzenesulfonyl)prop-2-enenitrile
(2E)-3-(4-bromophenyl)-2-[(4-methylphenyl)sulfonyl]prop-2-enenitrile
(E)-3-(4-bromophenyl)-2-(4-methylphenyl)sulfonylprop-2-enenitrile
3-(4-BROMOPHENYL)-2-((4-METHYLPHENYL)SULFONYL)PROP-2-ENENITRILE
811826-58-1 [RN]
MFCD04154129 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01967083 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 538.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.5±3.0 kJ/mol
Flash Point: 279.1±30.1 °C
Index of Refraction: 1.630
Molar Refractivity: 86.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.34
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 676.25
ACD/KOC (pH 5.5): 3693.12
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 676.25
ACD/KOC (pH 7.4): 3693.12
Polar Surface Area: 66 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 55.1±3.0 dyne/cm
Molar Volume: 242.2±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  476.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.58E-009  (Modified Grain method)
    Subcooled liquid VP: 1.05E-007 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):  0.534
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  38.176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.410E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -8.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8264
   Biowin2 (Non-Linear Model)     :   0.8035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1054  (months      )
   Biowin4 (Primary Survey Model) :   3.0379  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0137
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3727
 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):  1.4E-005 Pa (1.05E-007 mm Hg)
  Log Koa (Koawin est  ): 12.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.214 
       Octanol/air (Koa) model:  0.893 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.886 
       Mackay model           :  0.945 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2823 E-12 cm3/molecule-sec
      Half-Life =     0.657 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.883 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.915 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.536E+004
      Log Koc:  4.187 

 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 = 2.659 (BCF = 455.9)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.236E+006  hours   (3.015E+005 days)
    Half-Life from Model Lake : 7.894E+007  hours   (3.289E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              48.51  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    48.05  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       0.00801         14.9         1000       
   Water     8.06            1.44e+003    1000       
   Soil      86.2            2.88e+003    1000       
   Sediment  5.74            1.3e+004     0          
     Persistence Time: 2.98e+003 hr

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