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Search term: 114235-67-5 (Found by approved synonym)
ChemSpider 2D Image | MFCD03093874 | C24H43N

MFCD03093874

  • Molecular FormulaC24H43N
  • Average mass345.605 Da
  • Monoisotopic mass345.339539 Da
  • ChemSpider ID2800835

More details:

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

114235-67-5 [RN]
4-Octadecylanilin
4-Octadecylanilin [German] [ACD/IUPAC Name]
4-Octadecylaniline [ACD/IUPAC Name]
4-Octadécylaniline [French] [ACD/IUPAC Name]
Benzenamine, 4-octadecyl- [ACD/Index Name]
MFCD03093874
4-n-Octadecylaniline
4-OCTADECYLANILINE 97
4-OCTADECYLANILINE97
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

233579_ALDRICH [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: 462.3±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.3±3.0 kJ/mol
    Flash Point: 196.4±9.1 °C
    Index of Refraction: 1.499
    Molar Refractivity: 114.2±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 17
    #Rule of 5 Violations: 1
    ACD/LogP: 10.43
    ACD/LogD (pH 5.5): 9.75
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 4296141.50
    ACD/LogD (pH 7.4): 9.86
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 5494476.50
    Polar Surface Area: 26 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 35.1±3.0 dyne/cm
    Molar Volume: 388.6±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) =  9.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-008  (Modified Grain method)
    Subcooled liquid VP: 9.78E-007 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):  2.006e-005
       log Kow used: 9.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5443e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.60E-004  atm-m3/mole
   Group Method:   9.09E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.139E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.97  (KowWin est)
  Log Kaw used:  -1.973  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5124
   Biowin2 (Non-Linear Model)     :   0.2002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5239  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2945
   Biowin6 (MITI Non-Linear Model):   0.1930
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0733
 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):  0.00013 Pa (9.78E-007 mm Hg)
  Log Koa (Koawin est  ): 11.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.454 
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  0.945 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 154.8081 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.551 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.513E+006
      Log Koc:  6.400 

 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: 9.97 (estimated)

 Volatilization from Water:
    Henry LC:  0.000909 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      3.094  hours
    Half-Life from Model Lake :      189.6  hours   (7.902 days)

 Removal In Wastewater Treatment:
    Total removal:              94.04  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.024           1.66         1000       
   Water     1.89            900          1000       
   Soil      28.5            1.8e+003     1000       
   Sediment  69.6            8.1e+003     0          
     Persistence Time: 3.13e+003 hr

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