ChemSpider 2D Image | MFCD00129785 | C23H34O2

MFCD00129785

  • Molecular FormulaC23H34O2
  • Average mass342.515 Da
  • Monoisotopic mass342.255890 Da
  • ChemSpider ID4908583

  • Double-bond stereo - Double-bond stereo

More details:

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

7069-42-3 [RN]
MFCD00129785
O15-Propionylretinol [ACD/IUPAC Name]
O15-Propionylretinol [German] [ACD/IUPAC Name]
O15-Propionylrétinol [French] [ACD/IUPAC Name]
Retinol, O15-(1-oxopropyl)- [ACD/Index Name]
Retinol, propanoate
Retinyl propionate
Vitamin A propionate
(2E,4E,6E,8E)-3,7-DIMETHYL-9-(2,6,6-TRIMETHYLCYCLOHEX-1-EN-1-YL)NONA-2,4,6,8-TETRAEN-1-YL PROPANOATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2475675 [DBID]
32JK994WMC [DBID]
87809_FLUKA [DBID]
UNII:32JK994WMC [DBID]
UNII-32JK994WMC [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 453.7±14.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 122.7±18.5 °C
    Index of Refraction: 1.529
    Molar Refractivity: 109.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 7.93
    ACD/LogD (pH 5.5): 7.05
    ACD/BCF (pH 5.5): 134544.58
    ACD/KOC (pH 5.5): 163237.55
    ACD/LogD (pH 7.4): 7.05
    ACD/BCF (pH 7.4): 134544.58
    ACD/KOC (pH 7.4): 163237.55
    Polar Surface Area: 26 Å2
    Polarizability: 43.5±0.5 10-24cm3
    Surface Tension: 35.3±3.0 dyne/cm
    Molar Volume: 355.5±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) =  9.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-007  (Modified Grain method)
    Subcooled liquid VP: 7.46E-006 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):  0.0001115
       log Kow used: 9.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013871 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.116E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.12  (KowWin est)
  Log Kaw used:  -0.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5747
   Biowin2 (Non-Linear Model)     :   0.6227
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3703  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4291  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3021
   Biowin6 (MITI Non-Linear Model):   0.0653
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5529
 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):  0.000995 Pa (7.46E-006 mm Hg)
  Log Koa (Koawin est  ): 9.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00302 
       Octanol/air (Koa) model:  0.000783 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0982 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.059 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 398.9437 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.304 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    53.137497 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.056 Min
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.818E+005
      Log Koc:  5.259 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.926E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.415  days   
  Kb Half-Life at pH 7:     274.146  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.904 (BCF = 80.11)
       log Kow used: 9.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.0101 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.996  hours
    Half-Life from Model Lake :        177  hours   (7.373 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00444         0.287        1000       
   Water     1.91            900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70.1            8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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