ChemSpider 2D Image | 2-Cyclopentylethanamine | C7H15N

2-Cyclopentylethanamine

  • Molecular FormulaC7H15N
  • Average mass113.201 Da
  • Monoisotopic mass113.120445 Da
  • ChemSpider ID4465665

More details:

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

2-cyclopentylethan-1-amine
2-Cyclopentylethanamin [German] [ACD/IUPAC Name]
2-Cyclopentylethanamine [ACD/IUPAC Name]
2-Cyclopentyléthanamine [French] [ACD/IUPAC Name]
5763-55-3 [RN]
Cyclopentaneethanamine [ACD/Index Name]
(2-cyclopentylethyl)amine
[5763-55-3] [RN]
2-cyclohexylidenmalononitrile
2-cyclopentyl ethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00058672 [DBID]
A4079/0173858 [DBID]
CCRIS 4693 [DBID]

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 144.4±8.0 °C at 760 mmHg
    Vapour Pressure: 5.1±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 38.2±3.0 kJ/mol
    Flash Point: 35.4±13.3 °C
    Index of Refraction: 1.465
    Molar Refractivity: 35.9±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.89
    ACD/LogD (pH 5.5): -0.97
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.77
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 14.2±0.5 10-24cm3
    Surface Tension: 33.8±3.0 dyne/cm
    Molar Volume: 130.0±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) =  2.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  164.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.665e+004
       log Kow used: 2.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-005  atm-m3/mole
   Group Method:   6.74E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.798E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.12  (KowWin est)
  Log Kaw used:  -3.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8475
   Biowin2 (Non-Linear Model)     :   0.9249
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9734  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7277  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5988
   Biowin6 (MITI Non-Linear Model):   0.6567
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6247
 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):  244 Pa (1.83 mm Hg)
  Log Koa (Koawin est  ): 5.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E-008 
       Octanol/air (Koa) model:  4.33E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.44E-007 
       Mackay model           :  9.84E-007 
       Octanol/air (Koa) model:  3.46E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.0249 E-12 cm3/molecule-sec
      Half-Life =     0.274 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.289 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.14E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  389
      Log Koc:  2.590 

 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 = 0.934 (BCF = 8.592)
       log Kow used: 2.12 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      93.51  hours   (3.896 days)
    Half-Life from Model Lake :       1109  hours   (46.22 days)

 Removal In Wastewater Treatment:
    Total removal:               2.74  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.27  percent
    Total to Air:                0.38  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.734           6.58         1000       
   Water     30.4            360          1000       
   Soil      68.7            720          1000       
   Sediment  0.123           3.24e+003    0          
     Persistence Time: 417 hr

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