ChemSpider 2D Image | N-[2-(Allylcarbamoyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide | C19H21N3O4S

N-[2-(Allylcarbamoyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide

  • Molecular FormulaC19H21N3O4S
  • Average mass387.453 Da
  • Monoisotopic mass387.125275 Da
  • ChemSpider ID1653218

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

Benzamide, 2-[methyl(methylsulfonyl)amino]-N-[2-[(2-propen-1-ylamino)carbonyl]phenyl]- [ACD/Index Name]
N-[2-(Allylcarbamoyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamid [German] [ACD/IUPAC Name]
N-[2-(Allylcarbamoyl)phenyl]-2-[methyl(methylsulfonyl)amino]benzamide [ACD/IUPAC Name]
N-[2-(Allylcarbamoyl)phényl]-2-[méthyl(méthylsulfonyl)amino]benzamide [French] [ACD/IUPAC Name]
2-(N-METHYLMETHANESULFONAMIDO)-N-{2-[(PROP-2-EN-1-YL)CARBAMOYL]PHENYL}BENZAMIDE
2-[[2-[methyl(methylsulfonyl)amino]benzoyl]amino]-N-prop-2-enylbenzamide
2-[methyl(methylsulfonyl)amino]-N-[2-(prop-2-en-1-ylcarbamoyl)phenyl]benzamide
708246-84-8 [RN]
AC1M3GLT
AGN-PC-0KDGN9
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-648/42598078 [DBID]
ZINC02859071 [DBID]

    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: 1.620
    Molar Refractivity: 103.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.82
    ACD/LogD (pH 5.5): 1.82
    ACD/BCF (pH 5.5): 14.21
    ACD/KOC (pH 5.5): 232.59
    ACD/LogD (pH 7.4): 1.82
    ACD/BCF (pH 7.4): 14.21
    ACD/KOC (pH 7.4): 232.59
    Polar Surface Area: 104 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 57.3±3.0 dyne/cm
    Molar Volume: 295.8±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  636.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.33E-014  (Modified Grain method)
    Subcooled liquid VP: 7.91E-012 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):  7.948
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.282 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.02E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.531E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -12.380  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.500
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9834
   Biowin2 (Non-Linear Model)     :   0.9473
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2345  (months      )
   Biowin4 (Primary Survey Model) :   3.6996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0527
   Biowin6 (MITI Non-Linear Model):   0.0046
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4168
 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):  1.05E-009 Pa (7.91E-012 mm Hg)
  Log Koa (Koawin est  ): 15.500
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.84E+003 
       Octanol/air (Koa) model:  776 
   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 =  60.5926 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.118 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   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    :  1198
      Log Koc:  3.079 

 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 = 1.701 (BCF = 50.27)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.13E+011  hours   (4.708E+009 days)
    Half-Life from Model Lake : 1.233E+012  hours   (5.136E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.00991         3.58         1000       
   Water     10.7            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  0.358           1.3e+004     0          
     Persistence Time: 2.54e+003 hr

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