ChemSpider 2D Image | Octahydro-1H-pyrrolo[3,4-b]pyridine | C7H14N2

Octahydro-1H-pyrrolo[3,4-b]pyridine

  • Molecular FormulaC7H14N2
  • Average mass126.200 Da
  • Monoisotopic mass126.115700 Da
  • ChemSpider ID4327330

More details:

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

1H-Pyrrolo[3,4-b]pyridine, octahydro- [ACD/Index Name]
5654-94-4 [RN]
Octahydro-1H-pyrrolo[3,4-b]pyridin [German] [ACD/IUPAC Name]
Octahydro-1H-pyrrolo[3,4-b]pyridine [ACD/IUPAC Name]
Octahydro-1H-pyrrolo[3,4-b]pyridine [French] [ACD/IUPAC Name]
(1S,6S)-2,8-Diazabicyclo[4.3.0]nonane
(4aR,7aR)-Octahydro-1H-pyrrolo[3,4-b]pyridine [ACD/IUPAC Name]
(4aR,7aR)-rel-Octahydro-1H-pyrrolo[3,4-b]pyridine
(4aS,7aS)-2,3,4,4a,5,6,7,7a-octahydro-1H-pyrrolo[3,4-b]pyridine
(S,S)-2,8-Diazabicyclo [4,3,0]nonane
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AR-011/42531526 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 198.5±8.0 °C at 760 mmHg
    Vapour Pressure: 0.4±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.5±3.0 kJ/mol
    Flash Point: 87.1±10.2 °C
    Index of Refraction: 1.470
    Molar Refractivity: 37.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.36
    ACD/LogD (pH 5.5): -3.71
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.90
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 24 Å2
    Polarizability: 14.7±0.5 10-24cm3
    Surface Tension: 31.6±3.0 dyne/cm
    Molar Volume: 132.8±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) =  0.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  44.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0734  (Modified Grain method)
    Subcooled liquid VP: 0.111 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):  8.397e+005
       log Kow used: 0.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.452E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.07  (KowWin est)
  Log Kaw used:  -7.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.102
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9951
   Biowin2 (Non-Linear Model)     :   0.9688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9692  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7522  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5268
   Biowin6 (MITI Non-Linear Model):   0.3180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6695
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  14.8 Pa (0.111 mm Hg)
  Log Koa (Koawin est  ): 7.102
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-007 
       Octanol/air (Koa) model:  3.1E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-006 
       Mackay model           :  1.62E-005 
       Octanol/air (Koa) model:  0.000248 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 172.9654 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.742 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.18E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  317.4
      Log Koc:  2.502 

 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: 0.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.27E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.897E+005  hours   (1.207E+004 days)
    Half-Life from Model Lake : 3.161E+006  hours   (1.317E+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       0.042           1.48         1000       
   Water     40.2            360          1000       
   Soil      59.7            720          1000       
   Sediment  0.0743          3.24e+003    0          
     Persistence Time: 513 hr

    Click to predict properties on the Chemicalize site


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