ChemSpider 2D Image | 2-(8-Heptadecenyl)-4-ethyl-2-oxazoline-4-methanol | C23H43NO2

2-(8-Heptadecenyl)-4-ethyl-2-oxazoline-4-methanol

  • Molecular FormulaC23H43NO2
  • Average mass365.593 Da
  • Monoisotopic mass365.329376 Da
  • ChemSpider ID4941994

  • Double-bond stereo - Double-bond stereo

More details:

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

{4-Ethyl-2-[(8E)-8-heptadecen-1-yl]-4,5-dihydro-1,3-oxazol-4-yl}methanol [ACD/IUPAC Name]
{4-Ethyl-2-[(8E)-8-heptadecen-1-yl]-4,5-dihydro-1,3-oxazol-4-yl}methanol [German] [ACD/IUPAC Name]
{4-Éthyl-2-[(8E)-8-heptadécén-1-yl]-4,5-dihydro-1,3-oxazol-4-yl}méthanol [French] [ACD/IUPAC Name]
2-(8-Heptadecenyl)-4-ethyl-2-oxazoline-4-methanol
2-Oxazoline-4-methanol, 2-(8-heptadecenyl)-4-ethyl-
4-ethyl-2-(8-heptadecenyl)-2-oxazoline-4-methanol
4-Ethyl-2-(8-heptadecenyl)-4,5-dihydro-4-oxazolemethanol
4-Oxazolemethanol, 4-ethyl-2-(8-heptadecenyl)-4,5-dihydro-
4-Oxazolemethanol, 4-ethyl-2-[(8E)-8-heptadecen-1-yl]-4,5-dihydro- [ACD/Index Name]
(4-Ethyl-2-(heptadec-8-en-1-yl)-4,5-dihydrooxazol-4-yl)methanol
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 470.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 84.6±6.0 kJ/mol
Flash Point: 238.5±24.0 °C
Index of Refraction: 1.489
Molar Refractivity: 111.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 7.46
ACD/LogD (pH 5.5): 7.53
ACD/BCF (pH 5.5): 288087.31
ACD/KOC (pH 5.5): 259504.84
ACD/LogD (pH 7.4): 7.65
ACD/BCF (pH 7.4): 382039.28
ACD/KOC (pH 7.4): 344135.38
Polar Surface Area: 42 Å2
Polarizability: 44.2±0.5 10-24cm3
Surface Tension: 33.9±7.0 dyne/cm
Molar Volume: 386.4±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) =  9.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92E-010  (Modified Grain method)
    Subcooled liquid VP: 6.73E-009 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):  0.0001
       log Kow used: 9.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00058102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.33E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.236E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.01  (KowWin est)
  Log Kaw used:  -5.021  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.031
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6567
   Biowin2 (Non-Linear Model)     :   0.2800
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6374  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5653  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6768
   Biowin6 (MITI Non-Linear Model):   0.6407
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3065
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  8.97E-007 Pa (6.73E-009 mm Hg)
  Log Koa (Koawin est  ): 14.031
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.34 
       Octanol/air (Koa) model:  26.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.1271 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  95.7271 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.456 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.341 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.213E+004
      Log Koc:  4.625 

 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 = 0.552 (BCF = 3.564)
       log Kow used: 9.01 (estimated)

 Volatilization from Water:
    Henry LC:  2.33E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4807  hours   (200.3 days)
    Half-Life from Model Lake :  5.26E+004  hours   (2191 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       0.0175          1.23         1000       
   Water     1.89            900          1000       
   Soil      28.8            1.8e+003     1000       
   Sediment  69.3            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

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