ChemSpider 2D Image | Ethyl 2-methyl-2-(4-sulfamoylphenyl)propanoate | C12H17NO4S

Ethyl 2-methyl-2-(4-sulfamoylphenyl)propanoate

  • Molecular FormulaC12H17NO4S
  • Average mass271.333 Da
  • Monoisotopic mass271.087830 Da
  • ChemSpider ID9251686

More details:

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

2-Méthyl-2-(4-sulfamoylphényl)propanoate d'éthyle [French] [ACD/IUPAC Name]
374067-94-4 [RN]
Benzeneacetic acid, 4-(aminosulfonyl)-α,α-dimethyl-, ethyl ester [ACD/Index Name]
Ethyl 2-methyl-2-(4-sulfamoylphenyl)propanoate [ACD/IUPAC Name]
Ethyl-2-methyl-2-(4-sulfamoylphenyl)propanoat [German] [ACD/IUPAC Name]
26904-64-3 [RN]
4-(Aminosulfonyl)-a,a-dimethyl-benzeneacetic acid ethyl ester
DS-19080
Ethyl 2-Methyl-2-(4-sulfamoylphenyl)propionate
Ethyl2-Methyl-2-(4-sulfamoylphenyl)propionate
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 402.2±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 65.3±3.0 kJ/mol
    Flash Point: 197.1±29.3 °C
    Index of Refraction: 1.534
    Molar Refractivity: 68.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): 1.54
    ACD/BCF (pH 5.5): 8.73
    ACD/KOC (pH 5.5): 164.12
    ACD/LogD (pH 7.4): 1.54
    ACD/BCF (pH 7.4): 8.71
    ACD/KOC (pH 7.4): 163.77
    Polar Surface Area: 95 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 221.6±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) =  1.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  383.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  142.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-006  (Modified Grain method)
    Subcooled liquid VP: 2.07E-005 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):  500.7
       log Kow used: 1.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  332.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.626E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.82  (KowWin est)
  Log Kaw used:  -6.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6086
   Biowin2 (Non-Linear Model)     :   0.8194
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5276  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5318  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3998
   Biowin6 (MITI Non-Linear Model):   0.1833
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0793
 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):  0.00276 Pa (2.07E-005 mm Hg)
  Log Koa (Koawin est  ): 8.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00109 
       Octanol/air (Koa) model:  0.000152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0378 
       Mackay model           :  0.08 
       Octanol/air (Koa) model:  0.012 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.9147 E-12 cm3/molecule-sec
      Half-Life =     3.670 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    44.037 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0589 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  589.2
      Log Koc:  2.770 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.680E-004  L/mol-sec
  Kb Half-Life at pH 8:      81.939  years  
  Kb Half-Life at pH 7:     819.392  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.702 (BCF = 5.032)
       log Kow used: 1.82 (estimated)

 Volatilization from Water:
    Henry LC:  2.6E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.709E+005  hours   (1.546E+004 days)
    Half-Life from Model Lake : 4.047E+006  hours   (1.686E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.11  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.02  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       0.0276          88.1         1000       
   Water     26.6            900          1000       
   Soil      73.3            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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