ChemSpider 2D Image | 4-(4-Methyl-2-thiazolyl)-1H-pyrazol-3-amine | C7H8N4S

4-(4-Methyl-2-thiazolyl)-1H-pyrazol-3-amine

  • Molecular FormulaC7H8N4S
  • Average mass180.230 Da
  • Monoisotopic mass180.046967 Da
  • ChemSpider ID16808026

More details:

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

1159942-71-8 [RN]
1H-Pyrazol-5-amine, 4-(4-methyl-2-thiazolyl)- [ACD/Index Name]
4-(4-Methyl-1,3-thiazol-2-yl)-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
4-(4-Methyl-1,3-thiazol-2-yl)-1H-pyrazol-5-amine [ACD/IUPAC Name]
4-(4-Méthyl-1,3-thiazol-2-yl)-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
4-(4-Methyl-2-thiazolyl)-1H-pyrazol-3-amine
4-(4-methylthiazol-2-yl)-2h-pyrazol-3-ylamine
4-(4-Methyl-thiazol-2-yl)-2H-pyrazol-3-ylamine
MFCD07357374 [MDL number]

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

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

Density: 1.4±0.1 g/cm3
Boiling Point: 467.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.0±3.0 kJ/mol
Flash Point: 236.8±31.5 °C
Index of Refraction: 1.693
Molar Refractivity: 48.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 1.39
ACD/BCF (pH 5.5): 6.68
ACD/KOC (pH 5.5): 135.48
ACD/LogD (pH 7.4): 1.39
ACD/BCF (pH 7.4): 6.69
ACD/KOC (pH 7.4): 135.65
Polar Surface Area: 96 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 74.9±3.0 dyne/cm
Molar Volume: 127.5±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) =  0.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-007  (Modified Grain method)
    Subcooled liquid VP: 1.62E-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):  2.28e+004
       log Kow used: 0.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85090 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.86E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.888E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.45  (KowWin est)
  Log Kaw used:  -11.493  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4831
   Biowin2 (Non-Linear Model)     :   0.2961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5933  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4123  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0792
   Biowin6 (MITI Non-Linear Model):   0.0347
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0044
 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):  0.00216 Pa (1.62E-005 mm Hg)
  Log Koa (Koawin est  ): 11.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00139 
       Octanol/air (Koa) model:  0.215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0478 
       Mackay model           :  0.1 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 105.2089 E-12 cm3/molecule-sec
      Half-Life =     0.102 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.220 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0739 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  89.12
      Log Koc:  1.950 

 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: 0.45 (estimated)

 Volatilization from Water:
    Henry LC:  7.86E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.972E+009  hours   (4.155E+008 days)
    Half-Life from Model Lake : 1.088E+011  hours   (4.533E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       1.14e-006       2.44         1000       
   Water     44.6            900          1000       
   Soil      55.3            1.8e+003     1000       
   Sediment  0.088           8.1e+003     0          
     Persistence Time: 998 hr

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