ChemSpider 2D Image | (9Z)-1-(5-Phenyl-1,3-oxazol-2-yl)-9-octadecen-1-one | C27H39NO2

(9Z)-1-(5-Phenyl-1,3-oxazol-2-yl)-9-octadecen-1-one

  • Molecular FormulaC27H39NO2
  • Average mass409.604 Da
  • Monoisotopic mass409.298065 Da
  • ChemSpider ID9329207

  • Double-bond stereo - Double-bond stereo

More details:

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

(9Z)-1-(5-Phenyl-1,3-oxazol-2-yl)-9-octadecen-1-on [German] [ACD/IUPAC Name]
(9Z)-1-(5-Phenyl-1,3-oxazol-2-yl)-9-octadecen-1-one [ACD/IUPAC Name]
(9Z)-1-(5-Phényl-1,3-oxazol-2-yl)-9-octadécén-1-one [French] [ACD/IUPAC Name]
(9Z)-1-(5-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one
9-Octadecen-1-one, 1-(5-phenyl-2-oxazolyl)-, (9Z)- [ACD/Index Name]
(Z)-1-(5-phenyloxazol-2-yl)octadec-9-en-1-one
(Z)-1-(5-Phenyl-oxazol-2-yl)-octadec-9-en-1-one
1-(5-Phenyl-oxazol-2-yl)-nonadec-10-en-2-one
681135-40-0 [RN]
CHEMBL426410
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 541.2±53.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.9±3.0 kJ/mol
Flash Point: 281.1±30.9 °C
Index of Refraction: 1.509
Molar Refractivity: 125.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 9.53
ACD/LogD (pH 5.5): 8.92
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1690129.75
ACD/LogD (pH 7.4): 8.92
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1690129.75
Polar Surface Area: 43 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 37.3±3.0 dyne/cm
Molar Volume: 420.0±3.0 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) =  9.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.13E-010  (Modified Grain method)
    Subcooled liquid VP: 2.04E-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):  4.945e-005
       log Kow used: 9.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.56e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.05E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.322E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.05  (KowWin est)
  Log Kaw used:  -5.483  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7959
   Biowin2 (Non-Linear Model)     :   0.5943
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5918  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5085  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3652
   Biowin6 (MITI Non-Linear Model):   0.1603
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0907
 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):  2.72E-006 Pa (2.04E-008 mm Hg)
  Log Koa (Koawin est  ): 14.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  83.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.8718 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 103.4718 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.339 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.240 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): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.777E+007
      Log Koc:  7.250 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 9.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.05E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.472E+004  hours   (613.4 days)
    Half-Life from Model Lake : 1.608E+005  hours   (6699 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.0169          1.18         1000       
   Water     1.89            900          1000       
   Soil      28.7            1.8e+003     1000       
   Sediment  69.4            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

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