ChemSpider 2D Image | 2878846 | C20H26O3

2878846

  • Molecular FormulaC20H26O3
  • Average mass314.419 Da
  • Monoisotopic mass314.188202 Da
  • ChemSpider ID4941652
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E,6E,8E)-3,7-Dimethyl-9-(2,6,6-trimethyl-3-oxo-1-cyclohexen-1-yl)-2,4,6,8-nonatetraenoic acid
2878846
38030-57-8 [RN]
4-Ketoretinoic acid
4-Oxo-all-trans-retinoic acid
4-Oxoretinoic acid [ACD/IUPAC Name]
4-Oxorétinoïque acide [French] [ACD/IUPAC Name]
4-Oxotretinoin
MFCD00870472
Retinoic acid, 4-oxo- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CJN45G18UA [DBID]
UNII:CJN45G18UA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 509.9±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 85.4±6.0 kJ/mol
Flash Point: 276.3±20.8 °C
Index of Refraction: 1.565
Molar Refractivity: 95.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.42
ACD/LogD (pH 5.5): 3.40
ACD/BCF (pH 5.5): 142.25
ACD/KOC (pH 5.5): 697.97
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 2.26
ACD/KOC (pH 7.4): 11.09
Polar Surface Area: 54 Å2
Polarizability: 37.9±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 293.6±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-008  (Modified Grain method)
    Subcooled liquid VP: 6.72E-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):  0.1574
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67658 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.231E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -7.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.193
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4934
   Biowin2 (Non-Linear Model)     :   0.0479
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6343  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2219
   Biowin6 (MITI Non-Linear Model):   0.0310
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7823
 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):  8.96E-005 Pa (6.72E-007 mm Hg)
  Log Koa (Koawin est  ): 13.193
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0335 
       Octanol/air (Koa) model:  3.83 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.547 
       Mackay model           :  0.728 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 368.6324 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.891 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.667500 E-17 cm3/molecule-sec
      Half-Life =     0.098 Days (at 7E11 mol/cm3)
      Half-Life =      2.357 Hrs
   Fraction sorbed to airborne particulates (phi): 0.638 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1893
      Log Koc:  3.277 

 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: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.93E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.379E+005  hours   (2.241E+004 days)
    Half-Life from Model Lake : 5.868E+006  hours   (2.445E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.00657         0.538        1000       
   Water     3.48            900          1000       
   Soil      38.8            1.8e+003     1000       
   Sediment  57.7            8.1e+003     0          
     Persistence Time: 2.8e+003 hr




                    

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