ChemSpider 2D Image | methyl retinoate | C21H30O2

methyl retinoate

  • Molecular FormulaC21H30O2
  • Average mass314.462 Da
  • Monoisotopic mass314.224579 Da
  • ChemSpider ID4527560

  • Double-bond stereo - Double-bond stereo

More details:

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

339-16-2 [RN]
methyl retinoate
O15-Methylretinoic acid [ACD/IUPAC Name]
O15-Méthylrétinoïque acide [French] [ACD/IUPAC Name]
Retinoic acid, O15-methyl- [ACD/Index Name]
retinyl methyl ether
(2E,4E,6E,8E)-methyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
11-cis-Retinoic Acid Methyl Ester
13-cis Retinoic Acid Methyl Ester
1451393-00-2 [RN]
More...

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

WS76I7L4S7 [DBID]
BRN 2059353 [DBID]
UNII:WS76I7L4S7 [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      2262 (estimated with error: 47) NIST Spectra mainlib_24402, replib_51836
      2528 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 240 C; CAS no: 339162; Active phase: DB-1; Carrier gas: H2, He; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Furr, H.C.; Clifford, A.J.; Jones, A.D., Analysis of apocarotenoids and retinoids by capillary gas chromatography - mass spectrometry, Methods Enzymol., 213, 1992, 281-290., Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.25 mm; Column length: 15 m; Column type: Capillary; Start T: 240 C; CAS no: 339162; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Kovats RI; Authors: Furr, H.C.; Zeng, S.; Clifford, A.J.; Olson, J.A., Capillary gas chromatography of retinoids (vitamin A compounds) and apo-retinoids: determination of Kovats retention indices, J. Chromatogr., 527, 1990, 406-413.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 426.1±14.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.1±3.0 kJ/mol
Flash Point: 229.8±11.2 °C
Index of Refraction: 1.535
Molar Refractivity: 100.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 6.45
ACD/BCF (pH 5.5): 47048.88
ACD/KOC (pH 5.5): 76947.28
ACD/LogD (pH 7.4): 6.45
ACD/BCF (pH 7.4): 47048.88
ACD/KOC (pH 7.4): 76947.28
Polar Surface Area: 26 Å2
Polarizability: 39.8±0.5 10-24cm3
Surface Tension: 35.4±3.0 dyne/cm
Molar Volume: 322.5±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) =  8.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  378.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.38E-006  (Modified Grain method)
    Subcooled liquid VP: 2.72E-005 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):  0.001131
       log Kow used: 8.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.602E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.14  (KowWin est)
  Log Kaw used:  -0.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5881
   Biowin2 (Non-Linear Model)     :   0.7108
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4323  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4696  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2867
   Biowin6 (MITI Non-Linear Model):   0.0624
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6049
 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):  0.00363 Pa (2.72E-005 mm Hg)
  Log Koa (Koawin est  ): 9.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000827 
       Octanol/air (Koa) model:  0.000273 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.029 
       Mackay model           :  0.0621 
       Octanol/air (Koa) model:  0.0214 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 292.2351 E-12 cm3/molecule-sec
      Half-Life =     0.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.352 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    24.180000 E-17 cm3/molecule-sec
      Half-Life =     0.047 Days (at 7E11 mol/cm3)
      Half-Life =      1.137 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0455 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.343E+004
      Log Koc:  4.728 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.604E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.326  years  
  Kb Half-Life at pH 7:      33.258  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.249 (BCF = 1775)
       log Kow used: 8.14 (estimated)

 Volatilization from Water:
    Henry LC:  0.00304 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.151  hours
    Half-Life from Model Lake :      172.2  hours   (7.173 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00772         0.496        1000       
   Water     1.92            900          1000       
   Soil      28.1            1.8e+003     1000       
   Sediment  69.9            8.1e+003     0          
     Persistence Time: 3.08e+003 hr

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