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Search term: 482-49-5 (Found by approved synonym)

ChemSpider 2D Image | doisynolic acid | C18H24O3

doisynolic acid

  • Molecular FormulaC18H24O3
  • Average mass288.381 Da
  • Monoisotopic mass288.172546 Da
  • ChemSpider ID19975297
  • defined stereocentres - 4 of 4 defined stereocentres


More details:



Featured data source



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

(1S,2S,4aS,10aR)-1-Ethyl-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydro-2-phenanthrencarbonsäure [German] [ACD/IUPAC Name]
(1S,2S,4aS,10aR)-1-Ethyl-7-hydroxy-2-methyl-1,2,3,4,4a,9,10,10a-octahydro-2-phenanthrenecarboxylic acid [ACD/IUPAC Name]
16,17-Secoestra-1,3,5(10)-trien-17-oic acid, 3-hydroxy-
2-Phenanthrenecarboxylic acid, 1-ethyl-1,2,3,4,4a,9,10,10a-octahydro-7-hydroxy-2-methyl-, (1S,2S,4aS,10aR)- [ACD/Index Name]
3-Hydroxy-16,17-secoestra-1,3,5(10)-trien-17-oic acid
482-49-5 [RN]
Acide (1S,2S,4aS,10aR)-1-éthyl-7-hydroxy-2-méthyl-1,2,3,4,4a,9,10,10a-octahydro-2-phénanthrènecarboxylique [French] [ACD/IUPAC Name]
doisynolic acid

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

CBJ6A3D19C [DBID]
UNII:CBJ6A3D19C [DBID]
UNII-CBJ6A3D19C [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 474.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 254.6±25.2 °C
Index of Refraction: 1.552
Molar Refractivity: 81.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.78
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 359.74
ACD/KOC (pH 5.5): 1382.25
ACD/LogD (pH 7.4): 2.13
ACD/BCF (pH 7.4): 5.74
ACD/KOC (pH 7.4): 22.07
Polar Surface Area: 58 Å2
Polarizability: 32.3±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 254.9±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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 3.9E-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):  6.706
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.968 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.772E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -9.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.328
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7242
   Biowin2 (Non-Linear Model)     :   0.4741
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6210  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5664  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2607
   Biowin6 (MITI Non-Linear Model):   0.0862
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1344
 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):  5.2E-005 Pa (3.9E-007 mm Hg)
  Log Koa (Koawin est  ): 14.328
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0577 
       Octanol/air (Koa) model:  52.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.676 
       Mackay model           :  0.822 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.3417 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.094 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.749 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.49E+004
      Log Koc:  4.173 

 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 = 0.750 (BCF = 5.623)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.891E+007  hours   (3.288E+006 days)
    Half-Life from Model Lake : 8.608E+008  hours   (3.587E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.000282        2.19         1000       
   Water     7.95            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  19.8            8.1e+003     0          
     Persistence Time: 2.27e+003 hr




                    

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