ChemSpider 2D Image | ({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)acetic acid | C11H13NO4S

({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)acetic acid

  • Molecular FormulaC11H13NO4S
  • Average mass255.290 Da
  • Monoisotopic mass255.056534 Da
  • ChemSpider ID688866

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

({[(4-METHOXYPHENYL)CARBAMOYL]METHYL}SULFANYL)ACETIC ACID
({2-[(4-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)acetic acid [ACD/IUPAC Name]
({2-[(4-Methoxyphenyl)amino]-2-oxoethyl}sulfanyl)essigsäure [German] [ACD/IUPAC Name]
({2-[(4-methoxyphenyl)amino]-2-oxoethyl}thio)acetic acid
2-({[(4-methoxyphenyl)carbamoyl]methyl}sulfanyl)acetic acid
338409-65-7 [RN]
Acetic acid, 2-[[2-[(4-methoxyphenyl)amino]-2-oxoethyl]thio]- [ACD/Index Name]
Acide ({2-[(4-méthoxyphényl)amino]-2-oxoéthyl}sulfanyl)acétique [French] [ACD/IUPAC Name]
[(4-Methoxy-phenylcarbamoyl)-methylsulfanyl]-acetic acid
2-((2-((4-Methoxyphenyl)amino)-2-oxoethyl)thio)acetic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00202281 [DBID]
BAS 02992733 [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: 512.7±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 263.9±28.7 °C
    Index of Refraction: 1.619
    Molar Refractivity: 66.0±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.56
    ACD/LogD (pH 5.5): -0.69
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.38
    ACD/LogD (pH 7.4): -2.26
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 101 Å2
    Polarizability: 26.2±0.5 10-24cm3
    Surface Tension: 58.2±3.0 dyne/cm
    Molar Volume: 188.1±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) =  1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  456.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-009  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  2208
       log Kow used: 1.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14104 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 :   2.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.808E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.17  (KowWin est)
  Log Kaw used:  -14.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0408
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8873  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1475  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5878
   Biowin6 (MITI Non-Linear Model):   0.4645
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2237
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  4.41E-005 Pa (3.31E-007 mm Hg)
  Log Koa (Koawin est  ): 16.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.068 
       Octanol/air (Koa) model:  3.06E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.711 
       Mackay model           :  0.845 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.2266 E-12 cm3/molecule-sec
      Half-Life =     0.424 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.778 (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: 1.17 (estimated)

 Volatilization from Water:
    Henry LC:  2.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.226E+013  hours   (1.344E+012 days)
    Half-Life from Model Lake : 3.519E+014  hours   (1.466E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       2.82e-009       10.2         1000       
   Water     33              360          1000       
   Soil      66.9            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 621 hr

    Click to predict properties on the Chemicalize site


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