ChemSpider 2D Image | 3-Methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine | C7H11N3

3-Methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

  • Molecular FormulaC7H11N3
  • Average mass137.182 Da
  • Monoisotopic mass137.095291 Da
  • ChemSpider ID13359922

More details:






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

1H-Pyrazolo[4,3-c]pyridine, 4,5,6,7-tetrahydro-3-methyl- [ACD/Index Name]
3-Methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin [German] [ACD/IUPAC Name]
3-Methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine [ACD/IUPAC Name]
3-Méthyl-4,5,6,7-tétrahydro-1H-pyrazolo[4,3-c]pyridine [French] [ACD/IUPAC Name]
740061-36-3 [RN]
[740061-36-3]
1H-PYRAZOLO[4,3-C]PYRIDINE,4,5,6,7-TETRAHYDRO-3-METHYL-
3-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
3-METHYL-2H,4H,5H,6H,7H-PYRAZOLO[4,3-C]PYRIDINE
3-methyl-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-18758] , [NC-39058]
    • Safety:

      20/21/22 Novochemy [NC-18758] , [NC-39058]
      20/21/36/37/39 Novochemy [NC-18758] , [NC-39058]
      GHS07; GHS09 Novochemy [NC-18758] , [NC-39058]
      H304; H332 Novochemy [NC-39058]
      H332; H403 Novochemy [NC-18758]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-18758] , [NC-39058]
      R22 Novochemy [NC-39058]
      R52/53 Novochemy [NC-18758]
      Warning Novochemy [NC-18758] , [NC-39058]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 333.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 155.7±26.5 °C
Index of Refraction: 1.565
Molar Refractivity: 39.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.04
ACD/LogD (pH 5.5): -2.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 41 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 120.1±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) =  -0.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  302.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000301  (Modified Grain method)
    Subcooled liquid VP: 0.00168 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) =  4.3811e+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 :   4.94E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.433E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.13  (KowWin est)
  Log Kaw used:  -7.695  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9454
   Biowin2 (Non-Linear Model)     :   0.9653
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7707  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5560  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2871
   Biowin6 (MITI Non-Linear Model):   0.1939
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3925
 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):  0.224 Pa (0.00168 mm Hg)
  Log Koa (Koawin est  ): 7.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E-005 
       Octanol/air (Koa) model:  9.02E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000484 
       Mackay model           :  0.00107 
       Octanol/air (Koa) model:  0.000721 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6550 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000777 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  100.8
      Log Koc:  2.003 

 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:  4.94E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.388E+006  hours   (5.784E+004 days)
    Half-Life from Model Lake : 1.514E+007  hours   (6.31E+005 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       0.0111          2.15         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0717          3.24e+003    0          
     Persistence Time: 567 hr




                    

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