ChemSpider 2D Image | Lauryl hydroxyethyl imidazoline | C16H32N2O

Lauryl hydroxyethyl imidazoline

  • Molecular FormulaC16H32N2O
  • Average mass268.438 Da
  • Monoisotopic mass268.251465 Da
  • ChemSpider ID8385

More details:






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

1-(2-HYDROXYETHYL)-2-UNDECYLIMIDAZOLINE
136-99-2 [RN]
1H-Imidazole-1-ethanol, 4,5-dihydro-2-undecyl- [ACD/Index Name]
2-(2-undecyl-4,5-dihydro-1H-imidazol-1-yl)ethan-1-ol
2-(2-Undecyl-4,5-dihydro-1H-imidazol-1-yl)ethanol [ACD/IUPAC Name]
2-(2-Undecyl-4,5-dihydro-1H-imidazol-1-yl)ethanol [German] [ACD/IUPAC Name]
2-(2-Undécyl-4,5-dihydro-1H-imidazol-1-yl)éthanol [French] [ACD/IUPAC Name]
205-271-0 [EINECS]
2-Imidazoline-1-ethanol, 2-undecyl-
2-Undecyl-2-imidazoline-1-ethanol
More...

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

0B4PCW98KD [DBID]
HSDB 5622 [DBID]
Maybridge1_000110 [DBID]
MixCom1_000198 [DBID]
UNII:0B4PCW98KD [DBID]
UNII-0B4PCW98KD [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 411.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.7±6.0 kJ/mol
Flash Point: 202.7±22.9 °C
Index of Refraction: 1.507
Molar Refractivity: 81.4±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.35
ACD/LogD (pH 5.5): 2.95
ACD/BCF (pH 5.5): 34.07
ACD/KOC (pH 5.5): 117.54
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 37.16
ACD/KOC (pH 7.4): 128.22
Polar Surface Area: 36 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 35.8±7.0 dyne/cm
Molar Volume: 273.6±7.0 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) =  4.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  135.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-008  (Modified Grain method)
    Subcooled liquid VP: 1.21E-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):  1.537
       log Kow used: 4.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8187 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.172E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.78  (KowWin est)
  Log Kaw used:  -7.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8869
   Biowin2 (Non-Linear Model)     :   0.8964
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0642  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8590  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7075
   Biowin6 (MITI Non-Linear Model):   0.8064
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6434
 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):  0.000161 Pa (1.21E-006 mm Hg)
  Log Koa (Koawin est  ): 12.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0186 
       Octanol/air (Koa) model:  0.312 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.402 
       Mackay model           :  0.598 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.4514 E-12 cm3/molecule-sec
      Half-Life =     0.104 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.5 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5240
      Log Koc:  3.719 

 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 = 1.982 (BCF = 95.99)
       log Kow used: 4.78 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.27E+005  hours   (3.446E+004 days)
    Half-Life from Model Lake : 9.022E+006  hours   (3.759E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              69.53  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.91  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       0.0281          2.51         1000       
   Water     14.6            360          1000       
   Soil      75              720          1000       
   Sediment  10.4            3.24e+003    0          
     Persistence Time: 797 hr




                    

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