ChemSpider 2D Image | 11-(Aminomethyl)tricosane | C24H51N

11-(Aminomethyl)tricosane

  • Molecular FormulaC24H51N
  • Average mass353.668 Da
  • Monoisotopic mass353.402161 Da
  • ChemSpider ID9210779

More details:

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

11-(Aminomethyl)tricosane
1-Tetradecanamine, 2-decyl- [ACD/Index Name]
2-Decyl-1-tetradecanamin [German] [ACD/IUPAC Name]
2-Decyl-1-tetradecanamine [ACD/IUPAC Name]
2-Décyl-1-tétradécanamine [French] [ACD/IUPAC Name]
62281-07-6 [RN]
2-(Dec-1-yl)tetradecylamine
2-(Dec-1-yl)tetradecylamine|11-(Aminomethyl)tricosane
2-Decyltetradecan-1-amine
MFCD26407439 [MDL number]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 418.3±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 67.2±3.0 kJ/mol
    Flash Point: 192.1±14.4 °C
    Index of Refraction: 1.457
    Molar Refractivity: 116.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 21
    #Rule of 5 Violations: 1
    ACD/LogP: 11.37
    ACD/LogD (pH 5.5): 7.97
    ACD/BCF (pH 5.5): 121577.76
    ACD/KOC (pH 5.5): 20009.96
    ACD/LogD (pH 7.4): 8.18
    ACD/BCF (pH 7.4): 197111.77
    ACD/KOC (pH 7.4): 32441.77
    Polar Surface Area: 26 Å2
    Polarizability: 46.3±0.5 10-24cm3
    Surface Tension: 31.2±3.0 dyne/cm
    Molar Volume: 428.8±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) =  10.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.55E-007  (Modified Grain method)
    Subcooled liquid VP: 6.42E-006 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):  5.491e-005
       log Kow used: 10.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0652e-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 :   5.12E-003  atm-m3/mole
   Group Method:   2.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.856E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  10.58  (KowWin est)
  Log Kaw used:  -0.679  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.259
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9499
   Biowin2 (Non-Linear Model)     :   0.9418
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0387  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9189  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6811
   Biowin6 (MITI Non-Linear Model):   0.7289
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5987
 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):  0.000856 Pa (6.42E-006 mm Hg)
  Log Koa (Koawin est  ): 11.259
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0035 
       Octanol/air (Koa) model:  0.0446 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.112 
       Mackay model           :  0.219 
       Octanol/air (Koa) model:  0.781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.3612 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.026 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.166 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.158E+007
      Log Koc:  7.064 

 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: 10.58 (estimated)

 Volatilization from Water:
    Henry LC:  0.0208 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.972  hours
    Half-Life from Model Lake :      179.2  hours   (7.467 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       0.144           4.05         1000       
   Water     3.73            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.9            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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