ChemSpider 2D Image | Methyl N-(2-nitrophenyl)-N-(phenylsulfonyl)glycinate | C15H14N2O6S

Methyl N-(2-nitrophenyl)-N-(phenylsulfonyl)glycinate

  • Molecular FormulaC15H14N2O6S
  • Average mass350.346 Da
  • Monoisotopic mass350.057251 Da
  • ChemSpider ID2365631

More details:

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

[Benzenesulfonyl-(2-nitro-phenyl)-amino]-acetic acid methyl ester
Glycine, N-(2-nitrophenyl)-N-(phenylsulfonyl)-, methyl ester [ACD/Index Name]
Methyl N-(2-nitrophenyl)-N-(phenylsulfonyl)glycinate [ACD/IUPAC Name]
Methyl-N-(2-nitrophenyl)-N-(phenylsulfonyl)glycinat [German] [ACD/IUPAC Name]
N-(2-Nitrophényl)-N-(phénylsulfonyl)glycinate de méthyle [French] [ACD/IUPAC Name]
331750-00-6 [RN]
AC1MJFFT
AGN-PC-0KPE8E
CHEMBL1600911
HMS2649C19
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/11450613 [DBID]
BAS 00550499 [DBID]
ZINC04578517 [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: 512.2±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.3±3.0 kJ/mol
    Flash Point: 263.5±32.9 °C
    Index of Refraction: 1.618
    Molar Refractivity: 85.9±0.4 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.98
    ACD/LogD (pH 5.5): 2.20
    ACD/BCF (pH 5.5): 27.62
    ACD/KOC (pH 5.5): 374.30
    ACD/LogD (pH 7.4): 2.20
    ACD/BCF (pH 7.4): 27.62
    ACD/KOC (pH 7.4): 374.30
    Polar Surface Area: 118 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 61.1±3.0 dyne/cm
    Molar Volume: 245.4±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-009  (Modified Grain method)
    Subcooled liquid VP: 8.37E-008 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):  17.09
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.913E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -6.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5780
   Biowin2 (Non-Linear Model)     :   0.8028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4176  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4677  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0502
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0996
 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):  1.12E-005 Pa (8.37E-008 mm Hg)
  Log Koa (Koawin est  ): 8.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.269 
       Octanol/air (Koa) model:  0.000106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.907 
       Mackay model           :  0.956 
       Octanol/air (Koa) model:  0.00842 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.8790 E-12 cm3/molecule-sec
      Half-Life =     2.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.307 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.931 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  850.1
      Log Koc:  2.929 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.254 (BCF = 17.95)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.591E+004  hours   (2330 days)
    Half-Life from Model Lake : 6.101E+005  hours   (2.542E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.408           52.6         1000       
   Water     17.5            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.154           8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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