ChemSpider 2D Image | (1-Benzyl-5-oxo-2-thioxo-4-imidazolidinyl)acetic acid | C12H12N2O3S

(1-Benzyl-5-oxo-2-thioxo-4-imidazolidinyl)acetic acid

  • Molecular FormulaC12H12N2O3S
  • Average mass264.300 Da
  • Monoisotopic mass264.056854 Da
  • ChemSpider ID2146948

More details:

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

(1-Benzyl-5-oxo-2-thioxo-4-imidazolidinyl)acetic acid [ACD/IUPAC Name]
(1-Benzyl-5-oxo-2-thioxo-4-imidazolidinyl)essigsäure [German] [ACD/IUPAC Name]
(1-benzyl-5-oxo-2-thioxoimidazolidin-4-yl)acetic acid
2-(1-benzyl-5-oxo-2-thioxoimidazolidin-4-yl)acetic acid
4-Imidazolidineacetic acid, 5-oxo-1-(phenylmethyl)-2-thioxo- [ACD/Index Name]
52730-34-4 [RN]
Acide (1-benzyl-5-oxo-2-thioxo-4-imidazolidinyl)acétique [French] [ACD/IUPAC Name]
(1-Benzyl-5-oxo-2-sulfanylideneimidazolidin-4-yl)acetic acid
(1-benzyl-5-oxo-2-thioxo-imidazolidin-4-yl)acetic acid
(1-Benzyl-5-oxo-2-thioxo-imidazolidin-4-yl)-acetic acid
More...

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

A1855/0078105 [DBID]
BAS 02561397 [DBID]
MFCD01460051 [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: 461.0±47.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 232.6±29.3 °C
    Index of Refraction: 1.683
    Molar Refractivity: 68.9±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.85
    ACD/LogD (pH 5.5): -0.47
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.59
    ACD/LogD (pH 7.4): -2.18
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 78.8±5.0 dyne/cm
    Molar Volume: 181.6±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) =  1.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-010  (Modified Grain method)
    Subcooled liquid VP: 1.92E-008 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):  2009
       log Kow used: 1.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  445.91 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 :   1.30E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.116E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (KowWin est)
  Log Kaw used:  -12.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.435
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2428
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8933  (weeks       )
   Biowin4 (Primary Survey Model) :   4.2677  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4075
   Biowin6 (MITI Non-Linear Model):   0.1944
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3138
 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):  2.56E-006 Pa (1.92E-008 mm Hg)
  Log Koa (Koawin est  ): 13.435
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17 
       Octanol/air (Koa) model:  6.68 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 100.5784 E-12 cm3/molecule-sec
      Half-Life =     0.106 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.276 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.71
      Log Koc:  1.272 

 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: 1.16 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.322E+010  hours   (3.051E+009 days)
    Half-Life from Model Lake : 7.987E+011  hours   (3.328E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  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       1.9e-005        2.55         1000       
   Water     33.1            360          1000       
   Soil      66.8            720          1000       
   Sediment  0.0689          3.24e+003    0          
     Persistence Time: 620 hr

    Click to predict properties on the Chemicalize site


    Advertisement