ChemSpider 2D Image | Cyclopentanimine | C5H9N

Cyclopentanimine

  • Molecular FormulaC5H9N
  • Average mass83.132 Da
  • Monoisotopic mass83.073502 Da
  • ChemSpider ID14024042

More details:

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

Cyclopentanimin [German] [ACD/IUPAC Name]
Cyclopentanimine [ACD/Index Name] [ACD/IUPAC Name]
Cyclopentanimine [French] [ACD/Index Name] [ACD/IUPAC Name]
6104-58-1 [RN]
74002-22-5 [RN]
cyclopentanoneimine
CYCLOPENTIMINE|CYCLOPENTANIMINE
MFCD26142624

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 186.6±7.0 °C at 760 mmHg
    Vapour Pressure: 0.9±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 40.6±3.0 kJ/mol
    Flash Point: 66.7±18.2 °C
    Index of Refraction: 1.531
    Molar Refractivity: 24.9±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -0.48
    ACD/LogD (pH 5.5): -0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.91
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 24 Å2
    Polarizability: 9.9±0.5 10-24cm3
    Surface Tension: 37.7±7.0 dyne/cm
    Molar Volume: 80.6±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) =  1.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  136.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -23.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  622.33 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Schiff Bases

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.985E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.96  (KowWin est)
  Log Kaw used:  -0.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.867
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7080
   Biowin2 (Non-Linear Model)     :   0.8615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0155  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7278  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5437
   Biowin6 (MITI Non-Linear Model):   0.7449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3560
 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):  896 Pa (6.72 mm Hg)
  Log Koa (Koawin est  ): 2.867
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.35E-009 
       Octanol/air (Koa) model:  1.81E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.21E-007 
       Mackay model           :  2.68E-007 
       Octanol/air (Koa) model:  1.45E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.6174 E-12 cm3/molecule-sec
      Half-Life =     2.957 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    35.482 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.94E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  145.3
      Log Koc:  2.162 

 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: -1.34 (estimated)

 Volatilization from Water:
    Henry LC:  0.00303 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.107  hours
    Half-Life from Model Lake :      88.52  hours   (3.688 days)

 Removal In Wastewater Treatment:
    Total removal:              55.35  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     1.21  percent
    Total to Air:               54.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       29.4            71           1000       
   Water     48.4            360          1000       
   Soil      22              720          1000       
   Sediment  0.164           3.24e+003    0          
     Persistence Time: 134 hr

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