Found 392 results

Search term: MF = 'C_{5}H_{7}N_{3}OS'
ChemSpider 2D Image | 3-Methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide | C5H7N3OS

3-Methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide

  • Molecular FormulaC5H7N3OS
  • Average mass157.194 Da
  • Monoisotopic mass157.030975 Da
  • ChemSpider ID608651

More details:

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

1H-Pyrazole-1-carbothioamide, 4,5-dihydro-3-methyl-5-oxo- [ACD/Index Name]
3-Methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-carbothioamid [German] [ACD/IUPAC Name]
3-Methyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide [ACD/IUPAC Name]
3-Méthyl-5-oxo-4,5-dihydro-1H-pyrazole-1-carbothioamide [French] [ACD/IUPAC Name]
1-(aminothioxomethyl)-3-methyl-2-pyrazolin-5-one
27130-71-8 [RN]
3-methyl-5-oxo-4H-pyrazole-1-carbothioamide
MFCD00193011

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

A1037/0048578 [DBID]
TimTec1_002882 [DBID]
ZINC00075893 [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: 267.4±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.5±3.0 kJ/mol
    Flash Point: 115.5±22.6 °C
    Index of Refraction: 1.715
    Molar Refractivity: 40.0±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.61
    ACD/LogD (pH 5.5): -0.89
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.84
    ACD/LogD (pH 7.4): -0.89
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 7.84
    Polar Surface Area: 91 Å2
    Polarizability: 15.8±0.5 10-24cm3
    Surface Tension: 57.9±7.0 dyne/cm
    Molar Volume: 101.7±7.0 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) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  121.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.82E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000435 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):  2573
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1551.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.01E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.875E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -7.485  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8829
   Biowin2 (Non-Linear Model)     :   0.9698
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7976  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8264  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3913
   Biowin6 (MITI Non-Linear Model):   0.2952
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0686
 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):  0.058 Pa (0.000435 mm Hg)
  Log Koa (Koawin est  ): 9.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.17E-005 
       Octanol/air (Koa) model:  0.000359 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00186 
       Mackay model           :  0.00412 
       Octanol/air (Koa) model:  0.0279 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  36.7187 E-12 cm3/molecule-sec
      Half-Life =     0.291 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.496 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00299 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  14.55
      Log Koc:  1.163 

 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 = 0.596 (BCF = 3.947)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  8.01E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.164E+005  hours   (3.818E+004 days)
    Half-Life from Model Lake : 9.997E+006  hours   (4.166E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0159          6.99         1000       
   Water     26.9            360          1000       
   Soil      73              720          1000       
   Sediment  0.0715          3.24e+003    0          
     Persistence Time: 663 hr

    Click to predict properties on the Chemicalize site


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