2-Phenyl-1,3-dioxan-5-yl (9E,12E)-9,12-octadecadienoate

Molecular FormulaC₂₈H₄₂O₄
Average mass442.631 Da
Monoisotopic mass442.308319 Da
ChemSpider ID4527810

- Double-bond stereo

More details:

Names and Synonyms

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

(9E,12E)-9,12-Octadécadiénoate de 2-phényl-1,3-dioxan-5-yle [French] [ACD/IUPAC Name]

2-Phenyl-1,3-dioxan-5-yl (9E,12E)-9,12-octadecadienoate [ACD/IUPAC Name]

2-Phenyl-1,3-dioxan-5-yl-(9E,12E)-9,12-octadecadienoat [German] [ACD/IUPAC Name]

9,12-Octadecadienoic acid, 2-phenyl-1,3-dioxan-5-yl ester [ACD/Index Name]

9,12-Octadecadienoic acid, 2-phenyl-1,3-dioxan-5-yl ester, (9E,12E)- [ACD/Index Name]

9,12-Octadecadienoic acid, 2-phenyl-1,3-dioxan-5-yl ester, cis-

1,3-O-Benzylidene-2-linoleoyl-(rac)-glycerol

2-Phenyl-1,3-dioxan-5-yl 9,12-octadecadienoate [ACD/IUPAC Name]

2-Phenyl-1,3-dioxan-5-yl 9,12-octadecadienoate, cis-

56648-80-7 [RN]

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

Gas Chromatography
- Retention Index (Kovats):
  
  3266 (estimated with error: 89) NIST Spectra mainlib_35919, mainlib_36523

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

Density:	1.0±0.1 g/cm³
Boiling Point:	542.9±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization:	82.1±3.0 kJ/mol
Flash Point:	228.0±30.2 °C
Index of Refraction:	1.520
Molar Refractivity:	131.7±0.4 cm³
#H bond acceptors:	4
#H bond donors:	0
#Freely Rotating Bonds:	17
#Rule of 5 Violations:	1

ACD/LogP:	9.56
ACD/LogD (pH 5.5):	8.31
ACD/BCF (pH 5.5):	1000000.00
ACD/KOC (pH 5.5):	789840.00
ACD/LogD (pH 7.4):	8.31
ACD/BCF (pH 7.4):	1000000.00
ACD/KOC (pH 7.4):	789840.00
Polar Surface Area:	45 Å²
Polarizability:	52.2±0.5 10^-24cm³
Surface Tension:	40.6±5.0 dyne/cm
Molar Volume:	432.9±5.0 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) =  8.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.44E-010  (Modified Grain method)
    Subcooled liquid VP: 1.89E-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):  6.01e-005
       log Kow used: 8.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00012964 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.10E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.365E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.71  (KowWin est)
  Log Kaw used:  -4.776  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.486
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2528
   Biowin2 (Non-Linear Model)     :   0.0822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6642  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4433
   Biowin6 (MITI Non-Linear Model):   0.1784
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3125
 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):  2.52E-006 Pa (1.89E-008 mm Hg)
  Log Koa (Koawin est  ): 13.486
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.19 
       Octanol/air (Koa) model:  7.52 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.0332 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 173.2332 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.812 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.741 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.523E+005
      Log Koc:  5.183 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.141E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.026  years  
  Kb Half-Life at pH 7:      10.259  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.963 (BCF = 9.193)
       log Kow used: 8.71 (estimated)

 Volatilization from Water:
    Henry LC:  4.1E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3007  hours   (125.3 days)
    Half-Life from Model Lake : 3.297E+004  hours   (1374 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       0.00953         0.641        1000       
   Water     1.9             900          1000       
   Soil      28.4            1.8e+003     1000       
   Sediment  69.7            8.1e+003     0          
     Persistence Time: 3.12e+003 hr

Click to predict properties on the Chemicalize site

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2-Phenyl-1,3-dioxan-5-yl (9E,12E)-9,12-octadecadienoate

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