ChemSpider 2D Image | 2-(2-Heptadecyl-2-imidazolin-1-yl)ethanol | C22H44N2O

2-(2-Heptadecyl-2-imidazolin-1-yl)ethanol

  • Molecular FormulaC22H44N2O
  • Average mass352.598 Da
  • Monoisotopic mass352.345367 Da
  • ChemSpider ID6953

More details:

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

Stearyl hydroxyethyl imidazoline
1-(Hydroxyethyl)-2-(heptadecyl)imidazoline
1-(β-Hydroxyethyl)-2-heptadecylimidazoline
1H-Imidazole-1-ethanol, 2-heptadecyl-4,5-dihydro- [ACD/Index Name]
2-(2-Heptadecyl-2-imidazolin-1-yl)ethanol
2-(2-Heptadecyl-4,5-dihydro-1H-imidazol-1-yl)ethanol [ACD/IUPAC Name]
2-(2-Heptadecyl-4,5-dihydro-1H-imidazol-1-yl)ethanol [German] [ACD/IUPAC Name]
2-(2-Heptadécyl-4,5-dihydro-1H-imidazol-1-yl)éthanol [French] [ACD/IUPAC Name]
202-397-8 [EINECS]
2-Heptadecyl-4,5-dihydro-1H-imidazole-1-ethanol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

POQ94D8LZL [DBID]
Amine 225 [DBID]
BRN 0236487 [DBID]
CCRIS 1053 [DBID]
NSC 22372 [DBID]
NSC22372 [DBID]
UNII:POQ94D8LZL [DBID]
UNII-POQ94D8LZL [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 489.0±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 87.0±6.0 kJ/mol
Flash Point: 249.5±22.9 °C
Index of Refraction: 1.501
Molar Refractivity: 109.1±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 8.54
ACD/LogD (pH 5.5): 6.06
ACD/BCF (pH 5.5): 7817.04
ACD/KOC (pH 5.5): 5753.78
ACD/LogD (pH 7.4): 6.09
ACD/BCF (pH 7.4): 8530.10
ACD/KOC (pH 7.4): 6278.62
Polar Surface Area: 36 Å2
Polarizability: 43.2±0.5 10-24cm3
Surface Tension: 35.1±7.0 dyne/cm
Molar Volume: 370.1±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) =  7.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.02E-010  (Modified Grain method)
    Subcooled liquid VP: 1.08E-008 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):  0.0015
       log Kow used: 7.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.004583 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.341E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.73  (KowWin est)
  Log Kaw used:  -6.585  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8468
   Biowin2 (Non-Linear Model)     :   0.7238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8783  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7375  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7536
   Biowin6 (MITI Non-Linear Model):   0.8283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7993
 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):  1.44E-006 Pa (1.08E-008 mm Hg)
  Log Koa (Koawin est  ): 14.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.08 
       Octanol/air (Koa) model:  50.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 110.9297 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.157 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.063E+005
      Log Koc:  5.314 

 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 = 2.312 (BCF = 205)
       log Kow used: 7.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.729E+005  hours   (7203 days)
    Half-Life from Model Lake : 1.886E+006  hours   (7.858E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.0766          2.31         1000       
   Water     3.75            360          1000       
   Soil      29.7            720          1000       
   Sediment  66.5            3.24e+003    0          
     Persistence Time: 1.27e+003 hr

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