ChemSpider 2D Image | 5-METHYLISOXAZOLE-3-CARBOTHIOAMIDE | C5H6N2OS

5-METHYLISOXAZOLE-3-CARBOTHIOAMIDE

  • Molecular FormulaC5H6N2OS
  • Average mass142.179 Da
  • Monoisotopic mass142.020081 Da
  • ChemSpider ID2078268

More details:

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

3-Isoxazolecarbothioamide, 5-methyl- [ACD/Index Name]
5-Methyl-1,2-oxazol-3-carbothioamid [German] [ACD/IUPAC Name]
5-Methyl-1,2-oxazole-3-carbothioamide [ACD/IUPAC Name]
5-Méthyl-1,2-oxazole-3-carbothioamide [French] [ACD/IUPAC Name]
5-METHYLISOXAZOLE-3-CARBOTHIOAMIDE
77358-26-0 [RN]
[77358-26-0] [RN]
3-Carbamothioyl-5-methyl-1,2-oxazole
3-Isoxazolecarbothioamide, 5-methyl- (9CI)
3-Isoxazolecarbothioamide,5-methyl-
More...

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

NSC18367 [DBID]
ZINC00166485 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 305.4±44.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 54.6±3.0 kJ/mol
    Flash Point: 138.5±28.4 °C
    Index of Refraction: 1.612
    Molar Refractivity: 37.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -0.19
    ACD/LogD (pH 5.5): 0.49
    ACD/BCF (pH 5.5): 1.39
    ACD/KOC (pH 5.5): 44.17
    ACD/LogD (pH 7.4): 0.49
    ACD/BCF (pH 7.4): 1.39
    ACD/KOC (pH 7.4): 44.17
    Polar Surface Area: 84 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 66.2±3.0 dyne/cm
    Molar Volume: 108.3±3.0 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) =  1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  65.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0156  (Modified Grain method)
    Subcooled liquid VP: 0.037 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):  9.874e+004
       log Kow used: 1.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.766e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.956E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.09  (KowWin est)
  Log Kaw used:  -6.730  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.820
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9447
   Biowin2 (Non-Linear Model)     :   0.9860
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7559  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7795  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4655
   Biowin6 (MITI Non-Linear Model):   0.4340
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1990
 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):  4.93 Pa (0.037 mm Hg)
  Log Koa (Koawin est  ): 7.820
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.08E-007 
       Octanol/air (Koa) model:  1.62E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.2E-005 
       Mackay model           :  4.86E-005 
       Octanol/air (Koa) model:  0.0013 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.4745 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  56.97
      Log Koc:  1.756 

 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 = 0.136 (BCF = 1.368)
       log Kow used: 1.09 (estimated)

 Volatilization from Water:
    Henry LC:  4.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.534E+005  hours   (6393 days)
    Half-Life from Model Lake : 1.674E+006  hours   (6.975E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.0821          3.49         1000       
   Water     35.4            360          1000       
   Soil      64.4            720          1000       
   Sediment  0.0724          3.24e+003    0          
     Persistence Time: 547 hr

    Click to predict properties on the Chemicalize site


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