ChemSpider 2D Image | Oleyl imidazoline | C21H40N2

Oleyl imidazoline

  • Molecular FormulaC21H40N2
  • Average mass320.556 Da
  • Monoisotopic mass320.319153 Da
  • ChemSpider ID4940591

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Imidazole, 4,5-dihydro-2-[(9Z)-9-octadecen-1-yl]- [ACD/Index Name]
2-[(9Z)-9-Octadecen-1-yl]-4,5-dihydro-1H-imidazol [German] [ACD/IUPAC Name]
2-[(9Z)-9-Octadecen-1-yl]-4,5-dihydro-1H-imidazole [ACD/IUPAC Name]
2-[(9Z)-9-Octadécén-1-yl]-4,5-dihydro-1H-imidazole [French] [ACD/IUPAC Name]
7347-29-7 [RN]
Oleyl imidazoline
1H-Imidozole, 4,5-dihydro-2-(9Z)-9-octadecenyl-
2-[(9Z)-OCTADEC-9-EN-1-YL]-4,5-DIHYDRO-1H-IMIDAZOLE
Oleoyl imidazoline

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

Density: 0.9±0.1 g/cm3
Boiling Point: 461.9±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.5±3.0 kJ/mol
Flash Point: 233.1±22.9 °C
Index of Refraction: 1.498
Molar Refractivity: 102.7±0.5 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 1
ACD/LogP: 9.03
ACD/LogD (pH 5.5): 6.03
ACD/BCF (pH 5.5): 7527.17
ACD/KOC (pH 5.5): 5598.98
ACD/LogD (pH 7.4): 6.05
ACD/BCF (pH 7.4): 7745.07
ACD/KOC (pH 7.4): 5761.06
Polar Surface Area: 24 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 33.3±7.0 dyne/cm
Molar Volume: 350.7±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) =  8.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  474.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.74E-009  (Modified Grain method)
    Subcooled liquid VP: 1.17E-007 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):  0.0003026
       log Kow used: 8.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0011797 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.97E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.819E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.77  (KowWin est)
  Log Kaw used:  -2.545  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.315
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7034
   Biowin2 (Non-Linear Model)     :   0.5745
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7891  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5519
   Biowin6 (MITI Non-Linear Model):   0.5654
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4416
 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):  1.56E-005 Pa (1.17E-007 mm Hg)
  Log Koa (Koawin est  ): 11.315
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.192 
       Octanol/air (Koa) model:  0.0507 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.874 
       Mackay model           :  0.939 
       Octanol/air (Koa) model:  0.802 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.5434 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 155.1433 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.870 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.827 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.907 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.841E+006
      Log Koc:  6.454 

 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 = 0.889 (BCF = 7.741)
       log Kow used: 8.77 (estimated)

 Volatilization from Water:
    Henry LC:  6.97E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      16.87  hours
    Half-Life from Model Lake :      334.1  hours   (13.92 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0349          0.955        1000       
   Water     3.73            360          1000       
   Soil      28.6            720          1000       
   Sediment  67.7            3.24e+003    0          
     Persistence Time: 1.25e+003 hr

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