ChemSpider 2D Image | 3-Cyclobutyl-1H-pyrazol-5-amine | C7H11N3

3-Cyclobutyl-1H-pyrazol-5-amine

  • Molecular FormulaC7H11N3
  • Average mass137.182 Da
  • Monoisotopic mass137.095291 Da
  • ChemSpider ID11211780

More details:

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

1H-Pyrazol-5-amine, 3-cyclobutyl- [ACD/Index Name]
326827-21-8 [RN]
3-Cyclobutyl-1H-pyrazol-5-amin [German] [ACD/IUPAC Name]
3-Cyclobutyl-1H-pyrazol-5-amine [ACD/IUPAC Name]
3-Cyclobutyl-1H-pyrazol-5-amine [French] [ACD/IUPAC Name]
5-CYCLOBUTYL-1H-PYRAZOL-3-YLAMINE
[326827-21-8] [RN]
1H-PYRAZOL-3-AMINE,5-CYCLOBUTYL-
3-Amino-5-cyclobutyl-1H-pyrazole
3-AMINO-5-CYCLOBUTYL-1H-PYRAZOLE[326827-21-8]
More...

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

MFCD08061045 [DBID]
CCRIS 4693 [DBID]
  • Miscellaneous

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

Density: 1.3±0.1 g/cm3
Boiling Point: 368.1±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.5±3.0 kJ/mol
Flash Point: 204.0±11.8 °C
Index of Refraction: 1.648
Molar Refractivity: 39.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.10
ACD/LogD (pH 5.5): 1.00
ACD/BCF (pH 5.5): 2.98
ACD/KOC (pH 5.5): 65.80
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 4.89
ACD/KOC (pH 7.4): 108.21
Polar Surface Area: 55 Å2
Polarizability: 15.7±0.5 10-24cm3
Surface Tension: 68.1±3.0 dyne/cm
Molar Volume: 109.0±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) =  0.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  313.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  96.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00019  (Modified Grain method)
    Subcooled liquid VP: 0.000941 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):  1.261e+004
       log Kow used: 0.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  59925 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.720E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.98  (KowWin est)
  Log Kaw used:  -7.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5032
   Biowin2 (Non-Linear Model)     :   0.4331
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6862  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4729  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2040
   Biowin6 (MITI Non-Linear Model):   0.1724
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0214
 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):  0.125 Pa (0.000941 mm Hg)
  Log Koa (Koawin est  ): 8.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.39E-005 
       Octanol/air (Koa) model:  3.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000863 
       Mackay model           :  0.00191 
       Octanol/air (Koa) model:  0.00307 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 202.0088 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.635 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00139 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.22
      Log Koc:  1.466 

 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: 0.98 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.602E+005  hours   (1.918E+004 days)
    Half-Life from Model Lake : 5.021E+006  hours   (2.092E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.0161          1.27         1000       
   Water     42.1            900          1000       
   Soil      57.8            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 945 hr

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