ChemSpider 2D Image | 4-Octanamine | C8H19N

4-Octanamine

  • Molecular FormulaC8H19N
  • Average mass129.243 Da
  • Monoisotopic mass129.151749 Da
  • ChemSpider ID9248595

More details:






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

4-Octanamin [German] [ACD/IUPAC Name]
4-Octanamine [ACD/Index Name] [ACD/IUPAC Name]
4-Octanamine [French] [ACD/IUPAC Name]
1117-33-5 [RN]
MFCD11655388
n-butyl-1-butanamin
octan-4-amine

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.8±0.1 g/cm3
Boiling Point: 168.0±8.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 55.9±13.0 °C
Index of Refraction: 1.431
Molar Refractivity: 42.6±0.3 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): -0.39
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 26 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 27.4±3.0 dyne/cm
Molar Volume: 164.6±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) =  2.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -20.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4434
       log Kow used: 2.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2951.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.51E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.364E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.73  (KowWin est)
  Log Kaw used:  -2.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.377
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9483
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2363  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9736  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5581
   Biowin6 (MITI Non-Linear Model):   0.6448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5006
 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):  233 Pa (1.75 mm Hg)
  Log Koa (Koawin est  ): 5.377
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  5.85E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.64E-007 
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  4.68E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.1671 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.327 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.46E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  616.6
      Log Koc:  2.790 

 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 = 1.399 (BCF = 25.05)
       log Kow used: 2.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.51E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      13.24  hours
    Half-Life from Model Lake :      239.8  hours   (9.99 days)

 Removal In Wastewater Treatment:
    Total removal:               6.67  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.77  percent
    Total to Air:                2.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.589           4.65         1000       
   Water     24.4            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.25            3.24e+003    0          
     Persistence Time: 422 hr




                    

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