ChemSpider 2D Image | MU4200000 | C3H4N2OS

μ4200000

  • Molecular FormulaC3H4N2OS
  • Average mass116.142 Da
  • Monoisotopic mass116.004433 Da
  • ChemSpider ID1069421

More details:

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

207-977-4 [EINECS]
2-Thiohydantoin
2-Thioxo-4-imidazolidinon [German] [ACD/IUPAC Name]
2-Thioxo-4-imidazolidinone [ACD/IUPAC Name]
2-Thioxo-4-imidazolidinone [French] [ACD/IUPAC Name]
2-thioxoimidazolidin-4-one
4-Imidazolidinone, 2-thioxo- [ACD/Index Name]
503-87-7 [RN]
MFCD00005277 [MDL number]
thiohydantoin
More...

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

NSC 11772 [DBID]
AI3-61106 [DBID]
BRN 0110599 [DBID]
NSC11772 [DBID]
T30406_ALDRICH [DBID]
USAF BE-25 [DBID]
ZINC01089842 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 28.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.62
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.63
ACD/LogD (pH 7.4): -0.84
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.12
Polar Surface Area: 73 Å2
Polarizability: 11.3±0.5 10-24cm3
Surface Tension: 76.2±5.0 dyne/cm
Molar Volume: 77.4±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) =  -0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.27E-007  (Modified Grain method)
    MP  (exp database):  230 deg C
    Subcooled liquid VP: 0.000116 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):  1.183e+004
       log Kow used: -0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59391 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.45E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.391E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.43  (KowWin est)
  Log Kaw used:  -6.516  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1126
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8341  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0910  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6396
   Biowin6 (MITI Non-Linear Model):   0.7652
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4197
 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):  0.0155 Pa (0.000116 mm Hg)
  Log Koa (Koawin est  ): 6.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  2.99E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00696 
       Mackay model           :  0.0153 
       Octanol/air (Koa) model:  2.39E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  72.6694 E-12 cm3/molecule-sec
      Half-Life =     0.147 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.168
      Log Koc:  0.336 

 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: -0.43 (estimated)

 Volatilization from Water:
    Henry LC:  7.45E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.469E+004  hours   (3529 days)
    Half-Life from Model Lake :  9.24E+005  hours   (3.85E+004 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       0.137           3.53         1000       
   Water     41.3            360          1000       
   Soil      58.5            720          1000       
   Sediment  0.0758          3.24e+003    0          
     Persistence Time: 487 hr

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