ChemSpider 2D Image | 3-Amino-4-cyano-5-(methylthio)pyrazole | C5H6N4S

3-Amino-4-cyano-5-(methylthio)pyrazole

  • Molecular FormulaC5H6N4S
  • Average mass154.193 Da
  • Monoisotopic mass154.031311 Da
  • ChemSpider ID643332

More details:

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

1H-Pyrazole-4-carbonitrile, 3-amino-5-(methylthio)- [ACD/Index Name]
1H-pyrazole-4-carbonitrile, 5-amino-3-(methylthio)-
3-Amino-4-cyano-5-(methylthio)pyrazole
3-Amino-5-(methylsulfanyl)-1H-pyrazol-4-carbonitril [German] [ACD/IUPAC Name]
3-Amino-5-(methylsulfanyl)-1H-pyrazole-4-carbonitrile [ACD/IUPAC Name]
3-Amino-5-(méthylsulfanyl)-1H-pyrazole-4-carbonitrile [French] [ACD/IUPAC Name]
3-Amino-5-(methylthio)-1H-pyrazole-4-carbonitrile
3-AMINO-5-(METHYLTHIO)PYRAZOLE-4-CARBONITRILE
72760-85-1 [RN]
MFCD00052745 [MDL number]
More...

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

A4103/0174937 [DBID]
ASN 12371813 [DBID]
CCRIS 4693 [DBID]
ZINC00156172 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-36/37/38 Alfa Aesar B20991
      6.1 Alfa Aesar B20991
      9-26-36/37 Alfa Aesar B20991
      DANGER: POISON, causes CNS effects, irritation Alfa Aesar B20991
      H302-H312-H332-H315-H319-H335 Alfa Aesar B20991
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar B20991
      Warning Alfa Aesar B20991

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

Density: 1.5±0.1 g/cm3
Boiling Point: 475.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.2±28.7 °C
Index of Refraction: 1.663
Molar Refractivity: 39.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 4.85
ACD/KOC (pH 5.5): 107.80
ACD/LogD (pH 7.4): 1.20
ACD/BCF (pH 7.4): 4.82
ACD/KOC (pH 7.4): 106.97
Polar Surface Area: 104 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 91.8±5.0 dyne/cm
Molar Volume: 106.1±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) =  0.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.83E-006  (Modified Grain method)
    Subcooled liquid VP: 8.22E-005 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):  2.212e+004
       log Kow used: 0.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1875e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.182E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.29  (KowWin est)
  Log Kaw used:  -10.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7474
   Biowin2 (Non-Linear Model)     :   0.9722
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6411  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4517  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1678
   Biowin6 (MITI Non-Linear Model):   0.0522
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4787
 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):  0.011 Pa (8.22E-005 mm Hg)
  Log Koa (Koawin est  ): 11.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000274 
       Octanol/air (Koa) model:  0.0319 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00979 
       Mackay model           :  0.0214 
       Octanol/air (Koa) model:  0.719 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0608 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.463 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0156 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 0.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.981E+009  hours   (8.254E+007 days)
    Half-Life from Model Lake : 2.161E+010  hours   (9.004E+008 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       5.11e-006       6.93         1000       
   Water     45.2            900          1000       
   Soil      54.8            1.8e+003     1000       
   Sediment  0.0883          8.1e+003     0          
     Persistence Time: 990 hr

Click to predict properties on the Chemicalize site


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