ChemSpider 2D Image | N-Allyl-2-{[N-(3-fluorophenyl)-N-(methylsulfonyl)glycyl]amino}benzamide | C19H20FN3O4S

N-Allyl-2-{[N-(3-fluorophenyl)-N-(methylsulfonyl)glycyl]amino}benzamide

  • Molecular FormulaC19H20FN3O4S
  • Average mass405.443 Da
  • Monoisotopic mass405.115845 Da
  • ChemSpider ID1641079

More details:

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

Benzamide, 2-[[2-[(3-fluorophenyl)(methylsulfonyl)amino]acetyl]amino]-N-2-propen-1-yl- [ACD/Index Name]
N-Allyl-2-{[N-(3-fluorophenyl)-N-(methylsulfonyl)glycyl]amino}benzamide [ACD/IUPAC Name]
N-Allyl-2-{[N-(3-fluorophényl)-N-(méthylsulfonyl)glycyl]amino}benzamide [French] [ACD/IUPAC Name]
N-Allyl-2-{[N-(3-fluorphenyl)-N-(methylsulfonyl)glycyl]amino}benzamid [German] [ACD/IUPAC Name]
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-prop-2-enylbenzamide
2-{[N-(3-fluorophenyl)-N-(methylsulfonyl)glycyl]amino}-N-(prop-2-en-1-yl)benzamide
2-{2-[N-(3-FLUOROPHENYL)METHANESULFONAMIDO]ACETAMIDO}-N-(PROP-2-EN-1-YL)BENZAMIDE
694496-57-6 [RN]
N-Allyl-2-{2-[(3-fluoro-phenyl)-methanesulfonyl-amino]-acetylamino}-benzamide

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

ZINC02842222 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.613
    Molar Refractivity: 104.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.80
    ACD/LogD (pH 5.5): 2.37
    ACD/BCF (pH 5.5): 37.46
    ACD/KOC (pH 5.5): 465.52
    ACD/LogD (pH 7.4): 2.37
    ACD/BCF (pH 7.4): 37.46
    ACD/KOC (pH 7.4): 465.52
    Polar Surface Area: 104 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 298.6±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.62E-014  (Modified Grain method)
    Subcooled liquid VP: 9.3E-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):  9.848
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  63.964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.75E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.776E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -11.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1648
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7878  (months      )
   Biowin4 (Primary Survey Model) :   3.6871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0399
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3113
 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):  1.24E-009 Pa (9.3E-012 mm Hg)
  Log Koa (Koawin est  ): 14.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E+003 
       Octanol/air (Koa) model:  52 
   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 =  70.0769 E-12 cm3/molecule-sec
      Half-Life =     0.153 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.832 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    :  5192
      Log Koc:  3.715 

 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 = 1.517 (BCF = 32.89)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.75E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.347E+010  hours   (5.614E+008 days)
    Half-Life from Model Lake :  1.47E+011  hours   (6.124E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       0.041           3.16         1000       
   Water     13.7            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.26            1.3e+004     0          
     Persistence Time: 1.98e+003 hr

    Click to predict properties on the Chemicalize site


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