ChemSpider 2D Image | 1-Cyclooctyl-2-propanamine | C11H23N

1-Cyclooctyl-2-propanamine

  • Molecular FormulaC11H23N
  • Average mass169.307 Da
  • Monoisotopic mass169.183044 Da
  • ChemSpider ID10437544

More details:

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

1-Cyclooctyl-2-propanamin [German] [ACD/IUPAC Name]
1-Cyclooctyl-2-propanamine [ACD/IUPAC Name]
1-Cyclooctyl-2-propanamine [French] [ACD/IUPAC Name]
82700-02-5 [RN]
Cyclooctaneethanamine, α-methyl- [ACD/Index Name]
1-cyclooctylpropan-2-amine
2-Cyclooctyl-1-methyl-ethylamine
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL278330/
MFCD08452627

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

Density: 0.8±0.1 g/cm3
Boiling Point: 225.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.2±3.0 kJ/mol
Flash Point: 85.5±13.3 °C
Index of Refraction: 1.456
Molar Refractivity: 54.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.28
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.35
Polar Surface Area: 26 Å2
Polarizability: 21.5±0.5 10-24cm3
Surface Tension: 30.6±3.0 dyne/cm
Molar Volume: 200.1±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) =  4.01
    Log Kow (Exper. database match) =  3.70
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  237.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0531  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  436.8
       log Kow used: 3.70 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1630.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.708E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.70  (exp database)
  Log Kaw used:  -2.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8208
   Biowin2 (Non-Linear Model)     :   0.8474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8495  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6467  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3914
   Biowin6 (MITI Non-Linear Model):   0.3162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0067
 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):  6.76 Pa (0.0507 mm Hg)
  Log Koa (Koawin est  ): 6.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.44E-007 
       Octanol/air (Koa) model:  5.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.6E-005 
       Mackay model           :  3.55E-005 
       Octanol/air (Koa) model:  4.24E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.2734 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.203 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3773
      Log Koc:  3.577 

 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 = 2.149 (BCF = 140.9)
       log Kow used: 3.70 (expkow database)

 Volatilization from Water:
    Henry LC:  5.68E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.74  hours
    Half-Life from Model Lake :      269.9  hours   (11.25 days)

 Removal In Wastewater Treatment:
    Total removal:              20.61  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.98  percent
    Total to Air:                2.41  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.505           4.4          1000       
   Water     21.9            360          1000       
   Soil      76.1            720          1000       
   Sediment  1.47            3.24e+003    0          
     Persistence Time: 450 hr

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