ChemSpider 2D Image | GR 116526X | C29H36O4

GR 116526X

  • Molecular FormulaC29H36O4
  • Average mass448.594 Da
  • Monoisotopic mass448.261353 Da
  • ChemSpider ID16736653

  • Double-bond stereo - Double-bond stereo

More details:

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

(13cis)-O15-[2-(4-Methoxyphenyl)-2-oxoethyl]retinoic acid [ACD/IUPAC Name]
(13cis)-O15-[2-(4-Méthoxyphényl)-2-oxoéthyl]rétinoïque acide [French] [ACD/IUPAC Name]
(13cis)-O15-(2-(4-Methoxyphenyl)-2-oxoethyl)retinoic Acid
127471-94-7 [RN]
13-cis-Retinoic Acid 1-(2-(4-Methoxyphenyl)-2-oxoethyl) Ester
GR 116526X
Isotretinoin anisatil
p-Methoxyphenacyl 13-cis-Retinoate
Retinoic acid, O15-[2-(4-methoxyphenyl)-2-oxoethyl]-, (13cis)- [ACD/Index Name]
(2Z,4E,6E,8E)-2-(4-Methoxyphenyl)-2-oxoethyl 3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

922SI67369 [DBID]
UNII:922SI67369 [DBID]
UNII-922SI67369 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 594.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.7±3.0 kJ/mol
Flash Point: 251.2±24.6 °C
Index of Refraction: 1.560
Molar Refractivity: 136.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 8.90
ACD/LogD (pH 5.5): 7.86
ACD/BCF (pH 5.5): 551516.56
ACD/KOC (pH 5.5): 448104.31
ACD/LogD (pH 7.4): 7.86
ACD/BCF (pH 7.4): 551516.56
ACD/KOC (pH 7.4): 448104.31
Polar Surface Area: 53 Å2
Polarizability: 54.2±0.5 10-24cm3
Surface Tension: 40.3±3.0 dyne/cm
Molar Volume: 422.4±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) =  9.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-011  (Modified Grain method)
    Subcooled liquid VP: 8.14E-009 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):  2.778e-005
       log Kow used: 9.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0037264 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.70E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.706E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.06  (KowWin est)
  Log Kaw used:  -5.158  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6630
   Biowin2 (Non-Linear Model)     :   0.6878
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0553  (months      )
   Biowin4 (Primary Survey Model) :   3.3309  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2829
   Biowin6 (MITI Non-Linear Model):   0.0288
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1745
 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):  1.09E-006 Pa (8.14E-009 mm Hg)
  Log Koa (Koawin est  ): 14.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.76 
       Octanol/air (Koa) model:  40.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 410.3985 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.765 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    69.582497 E-17 cm3/molecule-sec
      Half-Life =     0.016 Days (at 7E11 mol/cm3)
      Half-Life =     23.716 Min
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.637E+005
      Log Koc:  5.421 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.031E-001  L/mol-sec
  Kb Half-Life at pH 8:      77.800  days   
  Kb Half-Life at pH 7:       2.130  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.146 (BCF = 14)
       log Kow used: 9.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7297  hours   (304 days)
    Half-Life from Model Lake : 7.978E+004  hours   (3324 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       0.00245         0.242        1000       
   Water     1.39            1.44e+003    1000       
   Soil      29.8            2.88e+003    1000       
   Sediment  68.8            1.3e+004     0          
     Persistence Time: 4.69e+003 hr

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