ChemSpider 2D Image | CHEMBRDG-BB 6570808 | C13H14N2O3S

CHEMBRDG-BB 6570808

  • Molecular FormulaC13H14N2O3S
  • Average mass278.327 Da
  • Monoisotopic mass278.072510 Da
  • ChemSpider ID3087671

More details:

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

3-(1-benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)propanoic acid
3-(1-Benzyl-5-oxo-2-thioxo-4-imidazolidinyl)propanoic acid [ACD/IUPAC Name]
3-(1-Benzyl-5-oxo-2-thioxo-4-imidazolidinyl)propansäure [German] [ACD/IUPAC Name]
4-Imidazolidinepropanoic acid, 5-oxo-1-(phenylmethyl)-2-thioxo- [ACD/Index Name]
52689-20-0 [RN]
5-Oxo-1-(phenylmethyl)-2-thioxo-4-imidazolidinepropanoic acid
Acide 3-(1-benzyl-5-oxo-2-thioxo-4-imidazolidinyl)propanoïque [French] [ACD/IUPAC Name]
CHEMBRDG-BB 6570808
3-(1-benzyl-5-oxo-2-thioxoimidazolidin-4-yl)propanoic acid
MFCD02855406 [MDL number]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 468.6±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 237.2±29.3 °C
    Index of Refraction: 1.665
    Molar Refractivity: 73.5±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.02
    ACD/LogD (pH 5.5): 0.19
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.77
    ACD/LogD (pH 7.4): -1.62
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 29.1±0.5 10-24cm3
    Surface Tension: 74.4±5.0 dyne/cm
    Molar Volume: 197.9±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) =  1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.85E-011  (Modified Grain method)
    Subcooled liquid VP: 9.75E-009 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):  636.6
       log Kow used: 1.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  136.36 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 :   1.73E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.516E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.65  (KowWin est)
  Log Kaw used:  -12.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2361
   Biowin2 (Non-Linear Model)     :   0.9990
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8623  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2475  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4152
   Biowin6 (MITI Non-Linear Model):   0.1982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2878
 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):  1.3E-006 Pa (9.75E-009 mm Hg)
  Log Koa (Koawin est  ): 13.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  15.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.1885 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.244 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.51
      Log Koc:  1.538 

 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: 1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.646E+010  hours   (2.353E+009 days)
    Half-Life from Model Lake : 6.159E+011  hours   (2.566E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               2.03  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.93  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       4.71e-005       2.49         1000       
   Water     27.1            360          1000       
   Soil      72.8            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 669 hr

    Click to predict properties on the Chemicalize site


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