ChemSpider 2D Image | MFCD00070136 | C11H11N3O2S

MFCD00070136

  • Molecular FormulaC11H11N3O2S
  • Average mass249.289 Da
  • Monoisotopic mass249.057190 Da
  • ChemSpider ID2299020

More details:

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

2-(5-Oxo-1-phenyl-2-thioxo-4-imidazolidinyl)acetamid [German] [ACD/IUPAC Name]
2-(5-Oxo-1-phényl-2-thioxo-4-imidazolidinyl)acétamide [French] [ACD/IUPAC Name]
2-(5-Oxo-1-phenyl-2-thioxo-4-imidazolidinyl)acetamide [ACD/IUPAC Name]
2-(5-Oxo-1-phenyl-2-thioxoimidazolidin-4-yl)acetamide
227-053-4 [EINECS]
4-Imidazolidineacetamide, 5-oxo-1-phenyl-2-thioxo- [ACD/Index Name]
5624-08-8 [RN]
5-oxo-1-phenyl-2-thioxo-4-imidazolidineacetamide
MFCD00070136
PTH-asparagine
More...

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

08.08.5624 [DBID]
NSC96401 [DBID]
P9376_SIGMA [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: 470.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.4±3.0 kJ/mol
Flash Point: 238.6±26.5 °C
Index of Refraction: 1.701
Molar Refractivity: 66.3±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -0.18
ACD/LogD (pH 5.5): 0.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 23.96
ACD/LogD (pH 7.4): 0.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 23.94
Polar Surface Area: 108 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 80.5±5.0 dyne/cm
Molar Volume: 171.5±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) =  -0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.18E-011  (Modified Grain method)
    Subcooled liquid VP: 6.93E-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):  2490
       log Kow used: -0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5024.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.824E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.38  (KowWin est)
  Log Kaw used:  -9.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3874
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5077  (weeks-months)
   Biowin4 (Primary Survey Model) :   4.1093  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4533
   Biowin6 (MITI Non-Linear Model):   0.2474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0611
 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):  9.24E-007 Pa (6.93E-009 mm Hg)
  Log Koa (Koawin est  ): 8.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.25 
       Octanol/air (Koa) model:  0.000204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.016 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 113.9231 E-12 cm3/molecule-sec
      Half-Life =     0.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  20.06
      Log Koc:  1.302 

 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: -0.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.516E+007  hours   (3.131E+006 days)
    Half-Life from Model Lake : 8.199E+008  hours   (3.416E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0269          2.25         1000       
   Water     47.3            900          1000       
   Soil      52.6            1.8e+003     1000       
   Sediment  0.0911          8.1e+003     0          
     Persistence Time: 889 hr

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