ChemSpider 2D Image | (2E)-N-({4-[Benzyl(methyl)sulfamoyl]phenyl}carbamothioyl)-3-(4-methoxyphenyl)acrylamide | C25H25N3O4S2

(2E)-N-({4-[Benzyl(methyl)sulfamoyl]phenyl}carbamothioyl)-3-(4-methoxyphenyl)acrylamide

  • Molecular FormulaC25H25N3O4S2
  • Average mass495.614 Da
  • Monoisotopic mass495.128632 Da
  • ChemSpider ID4869789

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-N-({4-[Benzyl(methyl)sulfamoyl]phenyl}carbamothioyl)-3-(4-methoxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-N-({4-[Benzyl(methyl)sulfamoyl]phenyl}carbamothioyl)-3-(4-methoxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-N-({4-[Benzyl(méthyl)sulfamoyl]phényl}carbamothioyl)-3-(4-méthoxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(4-methoxyphenyl)-N-[[[4-[[methyl(phenylmethyl)amino]sulfonyl]phenyl]amino]thioxomethyl]-, (2E)- [ACD/Index Name]
3-{4-[BENZYL(METHYL)SULFAMOYL]PHENYL}-1-[(2E)-3-(4-METHOXYPHENYL)PROP-2-ENOYL]THIOUREA
N-{[(4-{[benzyl(methyl)amino]sulfonyl}phenyl)amino]carbonothioyl}-3-(4-methoxyphenyl)acrylamide

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.661
Molar Refractivity: 137.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.46
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 742.11
ACD/KOC (pH 5.5): 3944.67
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 633.58
ACD/KOC (pH 7.4): 3367.81
Polar Surface Area: 128 Å2
Polarizability: 54.5±0.5 10-24cm3
Surface Tension: 63.6±3.0 dyne/cm
Molar Volume: 371.9±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) =  4.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1E-016  (Modified Grain method)
    Subcooled liquid VP: 1.45E-013 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):  0.1345
       log Kow used: 4.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00072627 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.849E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.40  (KowWin est)
  Log Kaw used:  -15.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.709
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1919
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9594  (months      )
   Biowin4 (Primary Survey Model) :   3.6256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2495
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4576
 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):  1.93E-011 Pa (1.45E-013 mm Hg)
  Log Koa (Koawin est  ): 19.709
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E+005 
       Octanol/air (Koa) model:  1.26E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  70.2029 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  72.8629 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.828 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.762 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.254E+004
      Log Koc:  4.796 

 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 = 2.685 (BCF = 484.1)
       log Kow used: 4.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.086E+014  hours   (4.526E+012 days)
    Half-Life from Model Lake : 1.185E+015  hours   (4.937E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              50.68  percent
    Total biodegradation:        0.48  percent
    Total sludge adsorption:    50.20  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       0.000775        3.21         1000       
   Water     7.92            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  6.19            1.3e+004     0          
     Persistence Time: 3.03e+003 hr

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