ChemSpider 2D Image | {2-[(1E)-1-Heptadecen-1-yl]-4,5-dihydro-1,3-oxazole-4,4-diyl}dimethanol | C22H41NO3

{2-[(1E)-1-Heptadecen-1-yl]-4,5-dihydro-1,3-oxazole-4,4-diyl}dimethanol

  • Molecular FormulaC22H41NO3
  • Average mass367.566 Da
  • Monoisotopic mass367.308655 Da
  • ChemSpider ID14641486

  • Double-bond stereo - Double-bond stereo

More details:

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

{2-[(1E)-1-Heptadecen-1-yl]-4,5-dihydro-1,3-oxazol-4,4-diyl}dimethanol [German] [ACD/IUPAC Name]
{2-[(1E)-1-Heptadecen-1-yl]-4,5-dihydro-1,3-oxazole-4,4-diyl}dimethanol [ACD/IUPAC Name]
{2-[(1E)-1-Heptadécén-1-yl]-4,5-dihydro-1,3-oxazole-4,4-diyl}diméthanol [French] [ACD/IUPAC Name]
28984-69-2 [RN]
4,4(5H)-Oxazoledimethanol, 2-[(1E)-1-heptadecen-1-yl]- [ACD/Index Name]
[2-(1-Heptadecen-1-yl)-4,5-dihydro-1,3-oxazole-4,4-diyl]dimethanol [ACD/IUPAC Name]
[2-(HEPTADEC-1-EN-1-YL)-4-(HYDROXYMETHYL)-5H-1,3-OXAZOL-4-YL]METHANOL
2-(heptadecenyl)-2-oxazoline-4,4-dimethanol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 473.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 84.9±6.0 kJ/mol
Flash Point: 240.0±19.0 °C
Index of Refraction: 1.497
Molar Refractivity: 107.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 6.57
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 58951.12
ACD/KOC (pH 5.5): 89234.43
ACD/LogD (pH 7.4): 6.61
ACD/BCF (pH 7.4): 61733.60
ACD/KOC (pH 7.4): 93446.27
Polar Surface Area: 62 Å2
Polarizability: 42.8±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 368.4±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) =  7.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.68E-012  (Modified Grain method)
    Subcooled liquid VP: 2.51E-010 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):  0.002048
       log Kow used: 7.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.41E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.691E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.46  (KowWin est)
  Log Kaw used:  -6.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.042
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8145
   Biowin2 (Non-Linear Model)     :   0.5362
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7930  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6919  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8317
   Biowin6 (MITI Non-Linear Model):   0.8185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5189
 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):  3.35E-008 Pa (2.51E-010 mm Hg)
  Log Koa (Koawin est  ): 14.042
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  89.6 
       Octanol/air (Koa) model:  27 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.6282 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  96.2282 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.448 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.334 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.568750 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1275
      Log Koc:  3.105 

 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 = 2.675 (BCF = 472.9)
       log Kow used: 7.46 (estimated)

 Volatilization from Water:
    Henry LC:  6.41E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.751E+005  hours   (7297 days)
    Half-Life from Model Lake : 1.911E+006  hours   (7.961E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.97  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0898          2.73         1000       
   Water     3.82            360          1000       
   Soil      29.9            720          1000       
   Sediment  66.2            3.24e+003    0          
     Persistence Time: 1.26e+003 hr

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