ChemSpider 2D Image | ISOCYCLAMINE | C8H17N

ISOCYCLAMINE

  • Molecular FormulaC8H17N
  • Average mass127.227 Da
  • Monoisotopic mass127.136101 Da
  • ChemSpider ID7457

More details:

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

105-23-7 [RN]
1-Cyclopentyl-2-propanamin [German] [ACD/IUPAC Name]
1-Cyclopentyl-2-propanamine [ACD/IUPAC Name]
1-Cyclopentyl-2-propanamine [French] [ACD/IUPAC Name]
Cyclopentaneethanamine, α-methyl- [ACD/Index Name]
ISOCYCLAMINE
105732-39-6 [RN]
1-CYCLOPENTYL-2-AMINOPROPANE
1-cyclopentylpropan-2-amine
1-CYCLOPENTYLPROPAN-2-AMINE|1-CYCLOPENTYLPROPAN-2-AMINE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

DY4LH10D2X [DBID]
UNII:DY4LH10D2X [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: 157.3±8.0 °C at 760 mmHg
    Vapour Pressure: 2.8±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.4±3.0 kJ/mol
    Flash Point: 43.3±13.3 °C
    Index of Refraction: 1.464
    Molar Refractivity: 40.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.24
    ACD/LogD (pH 5.5): -0.67
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.48
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 26 Å2
    Polarizability: 16.1±0.5 10-24cm3
    Surface Tension: 32.5±3.0 dyne/cm
    Molar Volume: 146.8±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  173.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  6507
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.447E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -3.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8408
   Biowin2 (Non-Linear Model)     :   0.9099
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9424  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4574
   Biowin6 (MITI Non-Linear Model):   0.4339
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3533
 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):  163 Pa (1.22 mm Hg)
  Log Koa (Koawin est  ): 5.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-008 
       Octanol/air (Koa) model:  8.57E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-007 
       Mackay model           :  1.48E-006 
       Octanol/air (Koa) model:  6.86E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.6998 E-12 cm3/molecule-sec
      Half-Life =     0.211 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.532 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.07E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  601.4
      Log Koc:  2.779 

 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 = 1.256 (BCF = 18.02)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      28.33  hours   (1.18 days)
    Half-Life from Model Lake :      403.6  hours   (16.82 days)

 Removal In Wastewater Treatment:
    Total removal:               4.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.08  percent
    Total to Air:                1.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.589           5.06         1000       
   Water     26.4            360          1000       
   Soil      72.9            720          1000       
   Sediment  0.196           3.24e+003    0          
     Persistence Time: 428 hr

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