ChemSpider 2D Image | 2-METHYL-4,5,6,7-TETRAHYDRO-2H-PYRAZOLO[4,3-C]PYRIDINE | C7H11N3

2-METHYL-4,5,6,7-TETRAHYDRO-2H-PYRAZOLO[4,3-C]PYRIDINE

  • Molecular FormulaC7H11N3
  • Average mass137.182 Da
  • Monoisotopic mass137.095291 Da
  • ChemSpider ID13359892

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

100501-59-5 [RN]
2H-Pyrazolo[4,3-c]pyridine, 4,5,6,7-tetrahydro-2-methyl- [ACD/Index Name]
2-Methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridin [German] [ACD/IUPAC Name]
2-METHYL-4,5,6,7-TETRAHYDRO-2H-PYRAZOLO[4,3-C]PYRIDINE [ACD/IUPAC Name]
2-Méthyl-4,5,6,7-tétrahydro-2H-pyrazolo[4,3-c]pyridine [French] [ACD/IUPAC Name]
4,5,6,7-tetrahydro-2-methyl-2h-pyrazolo[4,3-c]pyridine
[100501-59-5] [RN]
'100501-59-5 [EINECS]
157327-45-2 [RN]
2H-Pyrazolo[4,3-c]pyridine,4,5,6,7-tetrahydro-2-methyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 272.4±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.1±3.0 kJ/mol
    Flash Point: 118.6±24.6 °C
    Index of Refraction: 1.659
    Molar Refractivity: 39.6±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.65
    ACD/LogD (pH 5.5): -2.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.14
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.50
    Polar Surface Area: 30 Å2
    Polarizability: 15.7±0.5 10-24cm3
    Surface Tension: 47.0±7.0 dyne/cm
    Molar Volume: 107.4±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  244.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0135  (Modified Grain method)
    Subcooled liquid VP: 0.0349 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):  1e+006
       log Kow used: -0.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.0093e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.437E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -6.408  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.278
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8907
   Biowin2 (Non-Linear Model)     :   0.9398
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8456  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6246  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2543
   Biowin6 (MITI Non-Linear Model):   0.1691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5892
 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):  4.65 Pa (0.0349 mm Hg)
  Log Koa (Koawin est  ): 6.278
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.45E-007 
       Octanol/air (Koa) model:  4.66E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.33E-005 
       Mackay model           :  5.16E-005 
       Octanol/air (Koa) model:  3.72E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 192.6390 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.666 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.74E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  98.71
      Log Koc:  1.994 

 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: -0.13 (estimated)

 Volatilization from Water:
    Henry LC:  9.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.181E+004  hours   (2992 days)
    Half-Life from Model Lake : 7.835E+005  hours   (3.264E+004 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       0.101           1.33         1000       
   Water     43.3            360          1000       
   Soil      56.5            720          1000       
   Sediment  0.0798          3.24e+003    0          
     Persistence Time: 426 hr

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