ChemSpider 2D Image | 3-(1-Allyl-5-oxo-2-thioxo-4-imidazolidinyl)propanoic acid | C9H12N2O3S

3-(1-Allyl-5-oxo-2-thioxo-4-imidazolidinyl)propanoic acid

  • Molecular FormulaC9H12N2O3S
  • Average mass228.268 Da
  • Monoisotopic mass228.056870 Da
  • ChemSpider ID2396503

More details:

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

3-(1-Allyl-5-oxo-2-thioxo-4-imidazolidinyl)propanoic acid [ACD/IUPAC Name]
3-(1-Allyl-5-oxo-2-thioxo-4-imidazolidinyl)propansäure [German] [ACD/IUPAC Name]
3-(1-allyl-5-oxo-2-thioxoimidazolidin-4-yl)propanoic acid
3-(1-Allyl-5-oxo-2-thioxo-imidazolidin-4-yl)-propionic acid
436855-68-4 [RN]
4-Imidazolidinepropanoic acid, 5-oxo-1-(2-propen-1-yl)-2-thioxo- [ACD/Index Name]
Acide 3-(1-allyl-5-oxo-2-thioxo-4-imidazolidinyl)propanoïque [French] [ACD/IUPAC Name]
[436855-68-4] [RN]
3-(1-Allyl-5-oxo-2-thioxo-imidazolidin-4-yl)-propi
3-(1-Allyl-5-oxo-2-thioxo-imidazolidin-4-yl)-propionicacid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-038/14477026 [DBID]
BAS 02912691 [DBID]
MFCD02855356 [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: 381.0±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±6.0 kJ/mol
    Flash Point: 184.2±28.4 °C
    Index of Refraction: 1.613
    Molar Refractivity: 57.8±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 0.06
    ACD/LogD (pH 5.5): -0.84
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.71
    ACD/LogD (pH 7.4): -2.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 102 Å2
    Polarizability: 22.9±0.5 10-24cm3
    Surface Tension: 67.8±5.0 dyne/cm
    Molar Volume: 166.1±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) =  0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  455.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.2E-009  (Modified Grain method)
    Subcooled liquid VP: 3.5E-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):  6582
       log Kow used: 0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2656.8 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 :   2.81E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.829E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.79  (KowWin est)
  Log Kaw used:  -10.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1319
   Biowin2 (Non-Linear Model)     :   0.9970
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9509  (weeks       )
   Biowin4 (Primary Survey Model) :   4.3148  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6467
   Biowin6 (MITI Non-Linear Model):   0.5217
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2160
 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):  4.67E-005 Pa (3.5E-007 mm Hg)
  Log Koa (Koawin est  ): 11.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0643 
       Octanol/air (Koa) model:  0.132 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.699 
       Mackay model           :  0.837 
       Octanol/air (Koa) model:  0.913 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.6434 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.030 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 0.768 (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: 0.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.148E+009  hours   (1.312E+008 days)
    Half-Life from Model Lake : 3.434E+010  hours   (1.431E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       2.71e-005       1.89         1000       
   Water     36.1            360          1000       
   Soil      63.9            720          1000       
   Sediment  0.0698          3.24e+003    0          
     Persistence Time: 599 hr

    Click to predict properties on the Chemicalize site


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