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ChemSpider 2D Image | (2E)-2-[(4-Methylphenyl)sulfonyl]-3-(4-nitrophenyl)acrylonitrile | C16H12N2O4S

(2E)-2-[(4-Methylphenyl)sulfonyl]-3-(4-nitrophenyl)acrylonitrile

  • Molecular FormulaC16H12N2O4S
  • Average mass328.342 Da
  • Monoisotopic mass328.051788 Da
  • ChemSpider ID1342730
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-[(4-Methylphenyl)sulfonyl]-3-(4-nitrophenyl)acrylonitril [German] [ACD/IUPAC Name]
(2E)-2-[(4-Methylphenyl)sulfonyl]-3-(4-nitrophenyl)acrylonitrile [ACD/IUPAC Name]
(2E)-2-[(4-Méthylphényl)sulfonyl]-3-(4-nitrophényl)acrylonitrile [French] [ACD/IUPAC Name]
2-Propenenitrile, 2-[(4-methylphenyl)sulfonyl]-3-(4-nitrophenyl)-, (2E)- [ACD/Index Name]
(2E)-2-(4-methylbenzenesulfonyl)-3-(4-nitrophenyl)prop-2-enenitrile
(2E)-2-[(4-methylphenyl)sulfonyl]-3-(4-nitrophenyl)prop-2-enenitrile
(E)-2-(4-methylphenyl)sulfonyl-3-(4-nitrophenyl)prop-2-enenitrile
2-((4-METHYLPHENYL)SULFONYL)-3-(4-NITROPHENYL)PROP-2-ENENITRILE
2-[(4-Methylphenyl)sulfonyl]-3-(4-nitrophenyl)acrylonitrile [ACD/IUPAC Name]
49678-64-0 [RN]
More...

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

ZINC01967068 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 538.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.7±30.1 °C
Index of Refraction: 1.628
Molar Refractivity: 84.5±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.22
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 167.83
ACD/KOC (pH 5.5): 1361.96
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 167.83
ACD/KOC (pH 7.4): 1361.96
Polar Surface Area: 112 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 61.4±3.0 dyne/cm
Molar Volume: 237.9±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) =  3.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  501.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.42E-010  (Modified Grain method)
    Subcooled liquid VP: 2.46E-008 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):  2.867
       log Kow used: 3.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  81.988 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 :   1.52E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.647E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.29  (KowWin est)
  Log Kaw used:  -10.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.497
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6479
   Biowin2 (Non-Linear Model)     :   0.7424
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1468  (months      )
   Biowin4 (Primary Survey Model) :   3.1319  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2672
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5867
 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):  3.28E-006 Pa (2.46E-008 mm Hg)
  Log Koa (Koawin est  ): 13.497
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.915 
       Octanol/air (Koa) model:  7.71 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.971 
       Mackay model           :  0.987 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.3574 E-12 cm3/molecule-sec
      Half-Life =     0.696 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.358 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): 0.979 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.094E+004
      Log Koc:  4.039 

 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 = 1.833 (BCF = 68.11)
       log Kow used: 3.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.98E+008  hours   (2.908E+007 days)
    Half-Life from Model Lake : 7.614E+009  hours   (3.173E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.07  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.91  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       0.000386        15.7         1000       
   Water     9.67            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  0.491           1.3e+004     0          
     Persistence Time: 2.78e+003 hr




                    

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