ChemSpider 2D Image | N-(2-Methylphenyl)-N-(phenylsulfonyl)glycine | C15H15NO4S

N-(2-Methylphenyl)-N-(phenylsulfonyl)glycine

  • Molecular FormulaC15H15NO4S
  • Average mass305.349 Da
  • Monoisotopic mass305.072174 Da
  • ChemSpider ID321974

More details:

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

Glycine, N-(2-methylphenyl)-N-(phenylsulfonyl)- [ACD/Index Name]
N-(2-Methylphenyl)-N-(phenylsulfonyl)glycin [German] [ACD/IUPAC Name]
N-(2-Methylphenyl)-N-(phenylsulfonyl)glycine [ACD/IUPAC Name]
N-(2-Méthylphényl)-N-(phénylsulfonyl)glycine [French] [ACD/IUPAC Name]
(Benzenesulfonyl-o-tolyl-amino)-acetic acid
[N-(2-METHYLPHENYL)BENZENESULFONAMIDO]ACETIC ACID
117309-36-1 [RN]
2-[(2-methylphenyl)(phenylsulfonyl)amino]acetic acid
2-[N-(2-METHYLPHENYL)BENZENESULFONAMIDO]ACETIC ACID
2-[N-(benzenesulfonyl)-2-methylanilino]acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS132623 [DBID]
AIDS-132623 [DBID]
BAS 02202457 [DBID]
BIM-0002374.P001 [DBID]
CBMicro_002334 [DBID]
NCI60_008552 [DBID]
NSC626987 [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: 501.8±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 257.3±32.9 °C
    Index of Refraction: 1.628
    Molar Refractivity: 79.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.05
    ACD/LogD (pH 5.5): 0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.45
    ACD/LogD (pH 7.4): -1.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 83 Å2
    Polarizability: 31.6±0.5 10-24cm3
    Surface Tension: 59.7±3.0 dyne/cm
    Molar Volume: 224.5±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) =  2.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  469.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.35E-009  (Modified Grain method)
    Subcooled liquid VP: 1.58E-007 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):  80.74
       log Kow used: 2.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.791 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.82E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.169E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.98  (KowWin est)
  Log Kaw used:  -7.495  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.475
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8576
   Biowin2 (Non-Linear Model)     :   0.8445
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8362  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1497
   Biowin6 (MITI Non-Linear Model):   0.0343
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0364
 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):  2.11E-005 Pa (1.58E-007 mm Hg)
  Log Koa (Koawin est  ): 10.475
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.142 
       Octanol/air (Koa) model:  0.00733 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.837 
       Mackay model           :  0.919 
       Octanol/air (Koa) model:  0.37 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.8084 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.627 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.878 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  223.2
      Log Koc:  2.349 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 2.98 (estimated)

 Volatilization from Water:
    Henry LC:  7.82E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.308E+006  hours   (5.451E+004 days)
    Half-Life from Model Lake : 1.427E+007  hours   (5.947E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.52  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.40  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       0.0973          11.3         1000       
   Water     17.7            360          1000       
   Soil      81.9            720          1000       
   Sediment  0.286           3.24e+003    0          
     Persistence Time: 726 hr

    Click to predict properties on the Chemicalize site


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