ChemSpider 2D Image | Methiamazole | C4H8N2S

Methiamazole

  • Molecular FormulaC4H8N2S
  • Average mass116.185 Da
  • Monoisotopic mass116.040817 Da
  • ChemSpider ID2015028

More details:

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

13431-10-2 [RN]
1-Methyl-2-imidazolidinethione [ACD/IUPAC Name]
1-Méthyl-2-imidazolidinethione [French] [ACD/IUPAC Name]
1-Methyl-2-imidazolidinthion [German] [ACD/IUPAC Name]
1-methylimidazolidine-2-thione
2-Imidazolidinethione, 1-methyl- [ACD/Index Name]
2-Imidazolidinethione,1-methyl-
3-Methylimidazolidine-2-thione
Methiamazole
[13431-10-2] [RN]
More...

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

CCRIS 4693 [DBID]
ZINC02570112 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 153.2±23.0 °C at 760 mmHg
    Vapour Pressure: 3.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.0±3.0 kJ/mol
    Flash Point: 46.5±22.6 °C
    Index of Refraction: 1.611
    Molar Refractivity: 33.2±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.56
    ACD/LogD (pH 5.5): -0.07
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 21.71
    ACD/LogD (pH 7.4): -0.07
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.71
    Polar Surface Area: 47 Å2
    Polarizability: 13.1±0.5 10-24cm3
    Surface Tension: 56.3±5.0 dyne/cm
    Molar Volume: 95.6±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) =  -0.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  256.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00901  (Modified Grain method)
    Subcooled liquid VP: 0.0195 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):  8.954e+004
       log Kow used: -0.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.28  (KowWin est)
  Log Kaw used:  -4.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.241
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9024
   Biowin2 (Non-Linear Model)     :   0.9829
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8882  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8855  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5330
   Biowin6 (MITI Non-Linear Model):   0.6341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0514
 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):  2.6 Pa (0.0195 mm Hg)
  Log Koa (Koawin est  ): 4.241
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15E-006 
       Octanol/air (Koa) model:  4.28E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.17E-005 
       Mackay model           :  9.23E-005 
       Octanol/air (Koa) model:  3.42E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.9404 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.088
      Log Koc:  0.908 

 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: -0.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.37E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      857.4  hours   (35.72 days)
    Half-Life from Model Lake :       9444  hours   (393.5 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.268           1.78         1000       
   Water     48.2            360          1000       
   Soil      51.4            720          1000       
   Sediment  0.0886          3.24e+003    0          
     Persistence Time: 336 hr

    Click to predict properties on the Chemicalize site


    Advertisement