ChemSpider 2D Image | 2-(Decylamino)ethanol | C12H27NO

2-(Decylamino)ethanol

  • Molecular FormulaC12H27NO
  • Average mass201.349 Da
  • Monoisotopic mass201.209259 Da
  • ChemSpider ID3276405

More details:

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

2-(Decylamino)ethanol [ACD/IUPAC Name]
2-(Decylamino)ethanol [German] [ACD/IUPAC Name]
2-(Décylamino)éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-(decylamino)- [ACD/Index Name]
15196-28-8 [RN]
2-(decylamino)ethan-1-ol
AMINOETHANOL,N-DECYL
MFCD03551890
N-decyl-amino ethanol
N-Decylaminoethanol

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 308.7±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 63.7±6.0 kJ/mol
    Flash Point: 67.5±11.0 °C
    Index of Refraction: 1.451
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 0
    ACD/LogP: 3.82
    ACD/LogD (pH 5.5): 0.87
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.81
    ACD/LogD (pH 7.4): 1.56
    ACD/BCF (pH 7.4): 2.42
    ACD/KOC (pH 7.4): 13.71
    Polar Surface Area: 32 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 32.1±3.0 dyne/cm
    Molar Volume: 232.9±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) =  3.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  63.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.2E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00012 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):  702.2
       log Kow used: 3.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1152.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-008  atm-m3/mole
   Group Method:   4.77E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.962E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.27  (KowWin est)
  Log Kaw used:  -6.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0727
   Biowin2 (Non-Linear Model)     :   0.9855
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2370  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9990  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8515
   Biowin6 (MITI Non-Linear Model):   0.8981
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0347
 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):  0.016 Pa (0.00012 mm Hg)
  Log Koa (Koawin est  ): 9.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000188 
       Octanol/air (Koa) model:  0.00109 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00673 
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.08 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  99.7364 E-12 cm3/molecule-sec
      Half-Life =     0.107 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.287 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  340.6
      Log Koc:  2.532 

 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 = 1.821 (BCF = 66.17)
       log Kow used: 3.27 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.742E+005  hours   (7257 days)
    Half-Life from Model Lake :   1.9E+006  hours   (7.918E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               8.76  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.62  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       0.063           2.57         1000       
   Water     18.5            360          1000       
   Soil      80.9            720          1000       
   Sediment  0.518           3.24e+003    0          
     Persistence Time: 668 hr

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