ChemSpider 2D Image | (2E)-N-[4-(Diethylsulfamoyl)phenyl]-3-phenylacrylamide | C19H22N2O3S

(2E)-N-[4-(Diethylsulfamoyl)phenyl]-3-phenylacrylamide

  • Molecular FormulaC19H22N2O3S
  • Average mass358.455 Da
  • Monoisotopic mass358.135101 Da
  • ChemSpider ID1129835
  • Double-bond stereo - Double-bond stereo


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

(2E)-N-[4-(Diethylsulfamoyl)phenyl]-3-phenylacrylamid [German] [ACD/IUPAC Name]
(2E)-N-[4-(Diethylsulfamoyl)phenyl]-3-phenylacrylamide [ACD/IUPAC Name]
(2E)-N-[4-(Diéthylsulfamoyl)phényl]-3-phénylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, N-[4-[(diethylamino)sulfonyl]phenyl]-3-phenyl-, (2E)- [ACD/Index Name]
(2E)-N-[4-(diethylsulfamoyl)phenyl]-3-phenylprop-2-enamide
(2E)-N-{4-[(diethylamino)sulfonyl]phenyl}-3-phenylacrylamide
(2E)-N-{4-[(diethylamino)sulfonyl]phenyl}-3-phenylprop-2-enamide
(E)-N-[4-(diethylsulfamoyl)phenyl]-3-phenylprop-2-enamide
(E)-N-{4-[(diethylamino)sulfonyl]phenyl}-3-phenyl-2-propenamide
349627-70-9 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01185475 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.608
Molar Refractivity: 100.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.63
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.12
ACD/KOC (pH 5.5): 1904.60
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.12
ACD/KOC (pH 7.4): 1904.60
Polar Surface Area: 75 Å2
Polarizability: 39.7±0.5 10-24cm3
Surface Tension: 53.2±3.0 dyne/cm
Molar Volume: 289.9±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) =  3.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  545.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  233.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-011  (Modified Grain method)
    Subcooled liquid VP: 1.94E-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):  3.009
       log Kow used: 3.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.247 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.724E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.82  (KowWin est)
  Log Kaw used:  -11.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.222
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9151
   Biowin2 (Non-Linear Model)     :   0.9175
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3748  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0417
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6267
 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):  2.59E-007 Pa (1.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.222
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  11.6 
       Octanol/air (Koa) model:  409 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.4002 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  51.0602 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.652 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.514 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.78E+004
      Log Koc:  4.250 

 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 = 2.242 (BCF = 174.4)
       log Kow used: 3.82 (estimated)

 Volatilization from Water:
    Henry LC:  9.7E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+010  hours   (4.762E+008 days)
    Half-Life from Model Lake : 1.247E+011  hours   (5.194E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              22.57  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.31  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       0.000499        4.41         1000       
   Water     11.2            900          1000       
   Soil      87.1            1.8e+003     1000       
   Sediment  1.73            8.1e+003     0          
     Persistence Time: 1.87e+003 hr




                    

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