ChemSpider 2D Image | 5H,6H,7H-cyclopenta[b]pyridin-3-amine | C8H10N2

5H,6H,7H-cyclopenta[b]pyridin-3-amine

  • Molecular FormulaC8H10N2
  • Average mass134.178 Da
  • Monoisotopic mass134.084396 Da
  • ChemSpider ID8805894

More details:

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

178209-29-5 [RN]
5H,6H,7H-cyclopenta[b]pyridin-3-amine
5H-Cyclopenta[b]pyridin-3-amine, 6,7-dihydro- [ACD/Index Name]
6,7-Dihydro-5H-cyclopenta[b]pyridin-3-amin [German] [ACD/IUPAC Name]
6,7-dihydro-5H-cyclopenta[b]pyridin-3-amine [ACD/IUPAC Name]
6,7-Dihydro-5H-cyclopenta[b]pyridin-3-amine [French] [ACD/IUPAC Name]
[178209-29-5] [RN]
5,6,7-trihydrocyclopenta[2,1-b]pyridine-3-ylamine
5H-Cyclopenta[b]pyridin-3-amine, 6,7-dihydro- (9CI)
5H-Cyclopenta[b]pyridin-3-amine,6,7-dihydro-(9CI)
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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: 1.2±0.1 g/cm3
    Boiling Point: 308.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 54.9±3.0 kJ/mol
    Flash Point: 166.1±15.1 °C
    Index of Refraction: 1.634
    Molar Refractivity: 40.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 1.10
    ACD/LogD (pH 5.5): 0.10
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 9.72
    ACD/LogD (pH 7.4): 1.03
    ACD/BCF (pH 7.4): 3.48
    ACD/KOC (pH 7.4): 82.46
    Polar Surface Area: 39 Å2
    Polarizability: 16.2±0.5 10-24cm3
    Surface Tension: 57.1±3.0 dyne/cm
    Molar Volume: 114.0±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  52.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.03  (Modified Grain method)
    Subcooled liquid VP: 0.0533 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):  2373
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23072 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.232E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -4.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.990
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8375
   Biowin2 (Non-Linear Model)     :   0.9014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9271  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4240
   Biowin6 (MITI Non-Linear Model):   0.2643
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6193
 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):  7.11 Pa (0.0533 mm Hg)
  Log Koa (Koawin est  ): 5.990
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.22E-007 
       Octanol/air (Koa) model:  2.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.52E-005 
       Mackay model           :  3.38E-005 
       Octanol/air (Koa) model:  1.92E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.0354 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.027 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     8.531250 E-17 cm3/molecule-sec
      Half-Life =     0.134 Days (at 7E11 mol/cm3)
      Half-Life =      3.224 Hrs
   Fraction sorbed to airborne particulates (phi): 2.45E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  735.3
      Log Koc:  2.866 

 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 = 0.717 (BCF = 5.211)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      393.2  hours   (16.38 days)
    Half-Life from Model Lake :       4387  hours   (182.8 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.155           1.25         1000       
   Water     34.1            360          1000       
   Soil      65.7            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 400 hr

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