ChemSpider 2D Image | Isoacitretin | C21H26O3

Isoacitretin

  • Molecular FormulaC21H26O3
  • Average mass326.429 Da
  • Monoisotopic mass326.188202 Da
  • ChemSpider ID4942363

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraenoic acid [ACD/IUPAC Name]
(2Z,4E,6E,8E)-9-(4-Methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-2,4,6,8-nonatetraensäure [German] [ACD/IUPAC Name]
(2Z,4E,6E,8E)-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
13-cis Acitretin
13-cis-Acitretin
2,4,6,8-Nonatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (2Z,4E,6E,8E)- [ACD/Index Name]
2,4,6,8-Noneatetraenoic acid, 9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethyl-, (Z,E,E,E)-
55079-83-9 [RN]
Acide (2Z,4E,6E,8E)-9-(4-méthoxy-2,3,6-triméthylphényl)-3,7-diméthyl-2,4,6,8-nonatétraénoïque [French] [ACD/IUPAC Name]
Isoacitretin
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BK59Y5A02O [DBID]
UNII:BK59Y5A02O [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: 521.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 83.6±3.0 kJ/mol
    Flash Point: 180.3±20.3 °C
    Index of Refraction: 1.570
    Molar Refractivity: 101.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.73
    ACD/LogD (pH 5.5): 4.54
    ACD/BCF (pH 5.5): 1050.11
    ACD/KOC (pH 5.5): 2960.23
    ACD/LogD (pH 7.4): 2.74
    ACD/BCF (pH 7.4): 16.76
    ACD/KOC (pH 7.4): 47.24
    Polar Surface Area: 47 Å2
    Polarizability: 40.3±0.5 10-24cm3
    Surface Tension: 38.7±3.0 dyne/cm
    Molar Volume: 310.4±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) =  7.19
    Log Kow (Exper. database match) =  6.40
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  451.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3E-009  (Modified Grain method)
    MP  (exp database):  228-230 deg C
    Subcooled liquid VP: 4.54E-007 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):  0.0729
       log Kow used: 6.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E-009  atm-m3/mole
   Group Method:   1.28E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.768E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.40  (exp database)
  Log Kaw used:  -6.683  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.083
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9607
   Biowin2 (Non-Linear Model)     :   0.9524
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5597  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2883
   Biowin6 (MITI Non-Linear Model):   0.0403
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6897
 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):  6.05E-005 Pa (4.54E-007 mm Hg)
  Log Koa (Koawin est  ): 13.083
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0496 
       Octanol/air (Koa) model:  2.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.642 
       Mackay model           :  0.799 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 388.9586 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.799 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    68.445000 E-17 cm3/molecule-sec
      Half-Life =     0.017 Days (at 7E11 mol/cm3)
      Half-Life =     24.110 Min
   Fraction sorbed to airborne particulates (phi): 0.72 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.638E+004
      Log Koc:  4.214 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.40 (expkow database)

 Volatilization from Water:
    Henry LC:  1.28E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 8.264E+006  hours   (3.443E+005 days)
    Half-Life from Model Lake : 9.016E+007  hours   (3.757E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.51  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       0.00236         0.25         1000       
   Water     2.62            900          1000       
   Soil      37              1.8e+003     1000       
   Sediment  60.4            8.1e+003     0          
     Persistence Time: 3.14e+003 hr

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