ChemSpider 2D Image | 3,7-Dimethyl-1-octanamine | C10H23N

3,7-Dimethyl-1-octanamine

  • Molecular FormulaC10H23N
  • Average mass157.296 Da
  • Monoisotopic mass157.183044 Da
  • ChemSpider ID11547077

More details:

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

1-Octanamine, 3,7-dimethyl- [ACD/Index Name]
3,7-Dimethyl-1-octanamin [German] [ACD/IUPAC Name]
3,7-Dimethyl-1-octanamine [ACD/IUPAC Name]
3,7-Diméthyl-1-octanamine [French] [ACD/IUPAC Name]
13887-74-6 [RN]
265981-31-5 [RN]
3,7-DIMETHYLOCTAN-1-AMINE
MFCD09264303

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 202.0±8.0 °C at 760 mmHg
    Vapour Pressure: 0.3±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 43.8±3.0 kJ/mol
    Flash Point: 71.0±13.3 °C
    Index of Refraction: 1.436
    Molar Refractivity: 51.8±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.75
    ACD/LogD (pH 5.5): 0.36
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.45
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.34
    Polar Surface Area: 26 Å2
    Polarizability: 20.5±0.5 10-24cm3
    Surface Tension: 27.6±3.0 dyne/cm
    Molar Volume: 198.0±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  194.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -8.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.47  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  564.7
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  507.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.70E-005  atm-m3/mole
   Group Method:   1.99E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.723E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -2.402  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.032
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8265
   Biowin2 (Non-Linear Model)     :   0.8682
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8760  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6641  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4244
   Biowin6 (MITI Non-Linear Model):   0.4271
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5729
 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):  57.2 Pa (0.429 mm Hg)
  Log Koa (Koawin est  ): 6.032
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.24E-008 
       Octanol/air (Koa) model:  2.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.89E-006 
       Mackay model           :  4.2E-006 
       Octanol/air (Koa) model:  2.11E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.1593 E-12 cm3/molecule-sec
      Half-Life =     0.248 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.974 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.05E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1758
      Log Koc:  3.245 

 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 = 2.098 (BCF = 125.5)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  0.000199 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       4.97  hours
    Half-Life from Model Lake :      159.4  hours   (6.641 days)

 Removal In Wastewater Treatment:
    Total removal:              23.12  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.51  percent
    Total to Air:                7.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.797           5.95         1000       
   Water     19.4            360          1000       
   Soil      78.7            720          1000       
   Sediment  1.12            3.24e+003    0          
     Persistence Time: 428 hr

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