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Search term: MF = 'C_{17}H_{16}ClFN_{2}O_{5}S'
ChemSpider 2D Image | Methyl 4-chloro-3-{[N-(3-fluorophenyl)-N-(methylsulfonyl)glycyl]amino}benzoate | C17H16ClFN2O5S

Methyl 4-chloro-3-{[N-(3-fluorophenyl)-N-(methylsulfonyl)glycyl]amino}benzoate

  • Molecular FormulaC17H16ClFN2O5S
  • Average mass414.836 Da
  • Monoisotopic mass414.045258 Da
  • ChemSpider ID1085982

More details:

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

4-Chloro-3-{[N-(3-fluorophényl)-N-(méthylsulfonyl)glycyl]amino}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-chloro-3-[[2-[(3-fluorophenyl)(methylsulfonyl)amino]acetyl]amino]-, methyl ester [ACD/Index Name]
Methyl 4-chloro-3-{[N-(3-fluorophenyl)-N-(methylsulfonyl)glycyl]amino}benzoate [ACD/IUPAC Name]
Methyl-4-chlor-3-{[N-(3-fluorphenyl)-N-(methylsulfonyl)glycyl]amino}benzoat [German] [ACD/IUPAC Name]
METHYL 4-CHLORO-3-{2-[N-(3-FLUOROPHENYL)METHANESULFONAMIDO]ACETAMIDO}BENZOATE

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

ZINC01117691 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.616
Molar Refractivity: 97.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.53
ACD/KOC (pH 5.5): 747.06
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.52
ACD/KOC (pH 7.4): 747.03
Polar Surface Area: 101 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 60.1±3.0 dyne/cm
Molar Volume: 280.0±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) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  560.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-012  (Modified Grain method)
    Subcooled liquid VP: 7.78E-010 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):  17.63
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.891 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.111E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -11.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0580
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7549  (months      )
   Biowin4 (Primary Survey Model) :   3.5317  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0797
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7634
 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):  1.04E-007 Pa (7.78E-010 mm Hg)
  Log Koa (Koawin est  ): 13.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  28.9 
       Octanol/air (Koa) model:  8.75 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.1481 E-12 cm3/molecule-sec
      Half-Life =     0.443 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.315 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2560
      Log Koc:  3.408 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.522E-001  L/mol-sec
  Kb Half-Life at pH 8:      22.776  days   
  Kb Half-Life at pH 7:     227.763  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.236 (BCF = 17.23)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.372E+009  hours   (2.238E+008 days)
    Half-Life from Model Lake :  5.86E+010  hours   (2.442E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.12  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.00231         10.6         1000       
   Water     14.6            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.127           1.3e+004     0          
     Persistence Time: 2.36e+003 hr

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