ChemSpider 2D Image | 4-Benzoylbenzyl N-[(4-methyl-2-nitrophenyl)sulfonyl]glycinate | C23H20N2O7S

4-Benzoylbenzyl N-[(4-methyl-2-nitrophenyl)sulfonyl]glycinate

  • Molecular FormulaC23H20N2O7S
  • Average mass468.479 Da
  • Monoisotopic mass468.099121 Da
  • ChemSpider ID1661021

More details:

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

4-Benzoylbenzyl N-[(4-methyl-2-nitrophenyl)sulfonyl]glycinate [ACD/IUPAC Name]
4-Benzoylbenzyl-N-[(4-methyl-2-nitrophenyl)sulfonyl]glycinat [German] [ACD/IUPAC Name]
Glycine, N-[(4-methyl-2-nitrophenyl)sulfonyl]-, (4-benzoylphenyl)methyl ester [ACD/Index Name]
N-[(4-Méthyl-2-nitrophényl)sulfonyl]glycinate de 4-benzoylbenzyle [French] [ACD/IUPAC Name]
(4-BENZOYLPHENYL)METHYL 2-(4-METHYL-2-NITROBENZENESULFONAMIDO)ACETATE

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

ZINC02868655 [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: 664.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.7±3.0 kJ/mol
Flash Point: 355.8±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 119.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.36
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 548.32
ACD/KOC (pH 5.5): 3175.89
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 452.30
ACD/KOC (pH 7.4): 2619.73
Polar Surface Area: 144 Å2
Polarizability: 47.5±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 343.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.25E-014  (Modified Grain method)
    Subcooled liquid VP: 2.05E-011 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):  0.3878
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.756E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -12.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.242
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5832
   Biowin2 (Non-Linear Model)     :   0.4626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0592  (months      )
   Biowin4 (Primary Survey Model) :   3.2065  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2739
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8781
 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):  2.73E-009 Pa (2.05E-011 mm Hg)
  Log Koa (Koawin est  ): 16.242
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1E+003 
       Octanol/air (Koa) model:  4.29E+003 
   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 =  10.6124 E-12 cm3/molecule-sec
      Half-Life =     1.008 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.095 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5.528E+004
      Log Koc:  4.743 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.184E+000  L/mol-sec
  Kb Half-Life at pH 8:       1.547  days   
  Kb Half-Life at pH 7:      15.473  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.235 (BCF = 17.17)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.271E+011  hours   (9.463E+009 days)
    Half-Life from Model Lake : 2.478E+012  hours   (1.032E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.00215         24.2         1000       
   Water     9.05            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1               1.3e+004     0          
     Persistence Time: 2.84e+003 hr

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