ChemSpider 2D Image | N-(2-Methoxyphenyl)-N-(methylsulfonyl)glycine | C10H13NO5S

N-(2-Methoxyphenyl)-N-(methylsulfonyl)glycine

  • Molecular FormulaC10H13NO5S
  • Average mass259.279 Da
  • Monoisotopic mass259.051453 Da
  • ChemSpider ID2963380

More details:

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

Glycine, N-(2-methoxyphenyl)-N-(methylsulfonyl)- [ACD/Index Name]
N-(2-Methoxyphenyl)-N-(methylsulfonyl)glycin [German] [ACD/IUPAC Name]
N-(2-Methoxyphenyl)-N-(methylsulfonyl)glycine [ACD/IUPAC Name]
N-(2-Méthoxyphényl)-N-(méthylsulfonyl)glycine [French] [ACD/IUPAC Name]
[N-(2-METHOXYPHENYL)METHANESULFONAMIDO]ACETIC ACID
2-(2-methoxy-N-methylsulfonylanilino)acetic acid
2-[N-(2-METHOXYPHENYL)METHANESULFONAMIDO]ACETIC ACID
432011-17-1 [RN]
glycine, N-(2-methoxyphenyl)-N-(methylsulfonyl)
MFCD03705426

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 451.7±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.9±3.0 kJ/mol
    Flash Point: 227.0±31.5 °C
    Index of Refraction: 1.583
    Molar Refractivity: 61.4±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.04
    ACD/LogD (pH 5.5): -1.73
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 92 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 59.9±3.0 dyne/cm
    Molar Volume: 183.6±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) =  1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  166.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-007  (Modified Grain method)
    Subcooled liquid VP: 4.94E-006 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):  6351
       log Kow used: 1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56595 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 :   2.10E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.132E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.07  (KowWin est)
  Log Kaw used:  -8.066  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8287
   Biowin2 (Non-Linear Model)     :   0.9019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9327  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9364  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4003
   Biowin6 (MITI Non-Linear Model):   0.1746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6860
 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):  0.000659 Pa (4.94E-006 mm Hg)
  Log Koa (Koawin est  ): 9.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00455 
       Octanol/air (Koa) model:  0.000336 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.141 
       Mackay model           :  0.267 
       Octanol/air (Koa) model:  0.0262 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.1742 E-12 cm3/molecule-sec
      Half-Life =     0.530 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.362 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.204 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.1E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.489E+006  hours   (1.871E+005 days)
    Half-Life from Model Lake : 4.897E+007  hours   (2.041E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.00562         12.7         1000       
   Water     34              360          1000       
   Soil      65.9            720          1000       
   Sediment  0.0692          3.24e+003    0          
     Persistence Time: 612 hr

    Click to predict properties on the Chemicalize site


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