ChemSpider 2D Image | S-[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]cysteine | C14H16N2O5S

S-[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]cysteine

  • Molecular FormulaC14H16N2O5S
  • Average mass324.352 Da
  • Monoisotopic mass324.078003 Da
  • ChemSpider ID2398290

More details:

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

2-amino-3-{[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]thio}propanoic acid
Cysteine, S-[1-(4-methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]- [ACD/Index Name]
S-[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]cystein [German] [ACD/IUPAC Name]
S-[1-(4-Methoxyphenyl)-2,5-dioxo-3-pyrrolidinyl]cysteine [ACD/IUPAC Name]
S-[1-(4-Méthoxyphényl)-2,5-dioxo-3-pyrrolidinyl]cystéine [French] [ACD/IUPAC Name]
S-[1-(4-Methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]cysteine
2-AMINO-3-([1-(4-METHOXYPHENYL)-2,5-DIOXOPYRROLIDIN-3-YL]THIO)PROPANOIC ACID

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

BAS 03200095 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 657.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 351.7±31.5 °C
Index of Refraction: 1.648
Molar Refractivity: 80.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.30
ACD/LogD (pH 5.5): -2.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 135 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 73.4±5.0 dyne/cm
Molar Volume: 222.2±5.0 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) =  -2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  321.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-014  (Modified Grain method)
    Subcooled liquid VP: 6.5E-011 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):  1148
       log Kow used: -2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1895.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines-acid
       Imides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.67E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.92  (KowWin est)
  Log Kaw used:  -16.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9516
   Biowin2 (Non-Linear Model)     :   0.9171
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8133  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8857  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2211
   Biowin6 (MITI Non-Linear Model):   0.0235
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6964
 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):  8.67E-009 Pa (6.5E-011 mm Hg)
  Log Koa (Koawin est  ): 13.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  346 
       Octanol/air (Koa) model:  4.33 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.9789 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.411 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.94
      Log Koc:  1.254 

 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: -2.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.67E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.314E+014  hours   (2.631E+013 days)
    Half-Life from Model Lake : 6.888E+015  hours   (2.87E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.41e-006       2.82         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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