Found 3158 results

Search term: MF = 'C_{12}H_{17}NO_{5}S'
ChemSpider 2D Image | Methyl N-(4-ethoxyphenyl)-N-(methylsulfonyl)glycinate | C12H17NO5S

Methyl N-(4-ethoxyphenyl)-N-(methylsulfonyl)glycinate

  • Molecular FormulaC12H17NO5S
  • Average mass287.332 Da
  • Monoisotopic mass287.082733 Da
  • ChemSpider ID688050

More details:

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

333357-40-7 [RN]
Glycine, N-(4-ethoxyphenyl)-N-(methylsulfonyl)-, methyl ester [ACD/Index Name]
Methyl N-(4-ethoxyphenyl)-N-(methylsulfonyl)glycinate [ACD/IUPAC Name]
Methyl-N-(4-ethoxyphenyl)-N-(methylsulfonyl)glycinat [German] [ACD/IUPAC Name]
N-(4-Éthoxyphényl)-N-(méthylsulfonyl)glycinate de méthyle [French] [ACD/IUPAC Name]
N-(4-Ethoxyphenyl)-N-(methylsulfonyl)glycine methyl ester
glycine, N-(4-ethoxyphenyl)-N-(methylsulfonyl), methyl ester
methyl 2-(4-ethoxy-N-methylsulfonylanilino)acetate
METHYL 2-[N-(4-ETHOXYPHENYL)METHANESULFONAMIDO]ACETATE
MFCD01167718

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

BAS 00794346 [DBID]
ZINC00284448 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 422.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.6±3.0 kJ/mol
    Flash Point: 209.2±31.5 °C
    Index of Refraction: 1.541
    Molar Refractivity: 70.8±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.74
    ACD/LogD (pH 5.5): 1.00
    ACD/BCF (pH 5.5): 3.36
    ACD/KOC (pH 5.5): 82.88
    ACD/LogD (pH 7.4): 1.00
    ACD/BCF (pH 7.4): 3.36
    ACD/KOC (pH 7.4): 82.88
    Polar Surface Area: 81 Å2
    Polarizability: 28.1±0.5 10-24cm3
    Surface Tension: 47.9±3.0 dyne/cm
    Molar Volume: 225.5±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) =  1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  144.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-006  (Modified Grain method)
    Subcooled liquid VP: 1.64E-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):  384
       log Kow used: 1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2158.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.91E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.004E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.85  (KowWin est)
  Log Kaw used:  -5.439  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.289
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9168
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7393  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5292
   Biowin6 (MITI Non-Linear Model):   0.3537
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6175
 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):  0.00219 Pa (1.64E-005 mm Hg)
  Log Koa (Koawin est  ): 7.289
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00137 
       Octanol/air (Koa) model:  4.78E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0472 
       Mackay model           :  0.0989 
       Octanol/air (Koa) model:  0.000382 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3937 E-12 cm3/molecule-sec
      Half-Life =     0.500 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.000 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  39.05
      Log Koc:  1.592 

 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 = 0.723 (BCF = 5.285)
       log Kow used: 1.85 (estimated)

 Volatilization from Water:
    Henry LC:  8.91E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.114E+004  hours   (464.2 days)
    Half-Life from Model Lake : 1.217E+005  hours   (5070 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.391           12           1000       
   Water     30.6            900          1000       
   Soil      68.9            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 932 hr

    Click to predict properties on the Chemicalize site


    Advertisement