ChemSpider 2D Image | Laurixamine | C15H33NO

Laurixamine

  • Molecular FormulaC15H33NO
  • Average mass243.429 Da
  • Monoisotopic mass243.256210 Da
  • ChemSpider ID59037

More details:

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

1-Propanamine, 3- (dodecyloxy)-
1-Propanamine, 3-(dodecyloxy)- [ACD/Index Name]
231-528-1 [EINECS]
3-(Dodecyloxy)-1-propanamin [German] [ACD/IUPAC Name]
3-(Dodecyloxy)-1-propanamine [ACD/IUPAC Name]
3-(Dodécyloxy)-1-propanamine [French] [ACD/IUPAC Name]
3-(dodecyloxy)-1-propanamine|3-DODECYLOXYPROPYLAMINE
3-(dodecyloxy)propan-1-amine
3-(dodecyloxy)propylamine
3-Dodecyloxy-1-propanamine
More...

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

5434 [DBID]
NSC 166448 [DBID]
NSC166448 [DBID]
NSC17115 [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: 336.2±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 57.9±3.0 kJ/mol
    Flash Point: 133.7±9.2 °C
    Index of Refraction: 1.449
    Molar Refractivity: 76.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 14
    #Rule of 5 Violations: 1
    ACD/LogP: 5.41
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 3.69
    ACD/KOC (pH 5.5): 11.86
    ACD/LogD (pH 7.4): 2.79
    ACD/BCF (pH 7.4): 21.84
    ACD/KOC (pH 7.4): 70.29
    Polar Surface Area: 35 Å2
    Polarizability: 30.5±0.5 10-24cm3
    Surface Tension: 31.4±3.0 dyne/cm
    Molar Volume: 286.2±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  316.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000229  (Modified Grain method)
    Subcooled liquid VP: 0.00079 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):  14.62
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-006  atm-m3/mole
   Group Method:   8.29E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.017E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -3.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5466
   Biowin2 (Non-Linear Model)     :   0.2842
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7991  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7149
   Biowin6 (MITI Non-Linear Model):   0.7574
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7227
 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):  0.105 Pa (0.00079 mm Hg)
  Log Koa (Koawin est  ): 8.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E-005 
       Octanol/air (Koa) model:  0.000163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00103 
       Mackay model           :  0.00227 
       Octanol/air (Koa) model:  0.0128 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.3619 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00165 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5116
      Log Koc:  3.709 

 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 = 2.135 (BCF = 136.4)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  8.29E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1104  hours   (45.98 days)
    Half-Life from Model Lake : 1.217E+004  hours   (507.1 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.302           3.87         1000       
   Water     18.3            360          1000       
   Soil      61.3            720          1000       
   Sediment  20.1            3.24e+003    0          
     Persistence Time: 573 hr

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