ChemSpider 2D Image | Didecylisobutylamine | C24H51N

Didecylisobutylamine

  • Molecular FormulaC24H51N
  • Average mass353.668 Da
  • Monoisotopic mass353.402161 Da
  • ChemSpider ID4931734

More details:

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

1-Decanamine, N-decyl-N-(2-methylpropyl)- [ACD/Index Name]
Didecylisobutylamine
N-Decyl-N-isobutyl-1-decanamin [German] [ACD/IUPAC Name]
N-Decyl-N-isobutyl-1-decanamine [ACD/IUPAC Name]
N-Décyl-N-isobutyl-1-décanamine [French] [ACD/IUPAC Name]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 375.7±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 164.8±9.1 °C
Index of Refraction: 1.453
Molar Refractivity: 116.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 1
ACD/LogP: 11.04
ACD/LogD (pH 5.5): 7.44
ACD/BCF (pH 5.5): 48462.12
ACD/KOC (pH 5.5): 10536.62
ACD/LogD (pH 7.4): 8.22
ACD/BCF (pH 7.4): 296303.25
ACD/KOC (pH 7.4): 64422.16
Polar Surface Area: 3 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 432.3±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) =  10.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  385.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  107.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-006  (Modified Grain method)
    Subcooled liquid VP: 1.91E-005 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001001
       log Kow used: 10.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.5614e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.40E-002  atm-m3/mole
   Group Method:   1.34E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.362E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.28  (KowWin est)
  Log Kaw used:  -0.242  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5908
   Biowin2 (Non-Linear Model)     :   0.3661
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7595  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5876  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4650
   Biowin6 (MITI Non-Linear Model):   0.4047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8646
 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):  0.00255 Pa (1.91E-005 mm Hg)
  Log Koa (Koawin est  ): 10.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.00817 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0408 
       Mackay model           :  0.0861 
       Octanol/air (Koa) model:  0.395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.1877 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.042 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0635 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.48E+006
      Log Koc:  6.739 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 10.28 (estimated)

 Volatilization from Water:
    Henry LC:  0.134 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.927  hours
    Half-Life from Model Lake :      178.7  hours   (7.447 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0782          2.08         1000       
   Water     3.74            360          1000       
   Soil      28              720          1000       
   Sediment  68.2            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

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