ChemSpider 2D Image | Dictyoceratin C | C23H32O3

Dictyoceratin C

  • Molecular FormulaC23H32O3
  • Average mass356.498 Da
  • Monoisotopic mass356.235138 Da
  • ChemSpider ID10208683

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

4-Hydroxy-3-{[(1R,2S,4aS,8aS)-1,2,4a-triméthyl-5-méthylènedécahydro-1-naphtalényl]méthyl}benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 3-[[(1R,2S,4aS,8aS)-decahydro-1,2,4a-trimethyl-5-methylene-1-naphthalenyl]methyl]-4-hydroxy-, methyl ester [ACD/Index Name]
Dictyoceratin C
dictyoceratin-C
Methyl 4-hydroxy-3-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylenedecahydro-1-naphthalenyl]methyl}benzoate [ACD/IUPAC Name]
Methyl-4-hydroxy-3-{[(1R,2S,4aS,8aS)-1,2,4a-trimethyl-5-methylendecahydro-1-naphthalinyl]methyl}benzoat [German] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL484222/

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

Density: 1.1±0.1 g/cm3
Boiling Point: 467.5±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.7±3.0 kJ/mol
Flash Point: 180.6±18.2 °C
Index of Refraction: 1.550
Molar Refractivity: 104.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 8.08
ACD/LogD (pH 5.5): 7.30
ACD/BCF (pH 5.5): 207223.34
ACD/KOC (pH 5.5): 222322.75
ACD/LogD (pH 7.4): 7.27
ACD/BCF (pH 7.4): 195030.05
ACD/KOC (pH 7.4): 209240.98
Polar Surface Area: 47 Å2
Polarizability: 41.3±0.5 10-24cm3
Surface Tension: 43.2±5.0 dyne/cm
Molar Volume: 327.1±5.0 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) =  8.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.53E-009  (Modified Grain method)
    Subcooled liquid VP: 2.62E-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):  0.002809
       log Kow used: 8.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0038364 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.090E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.06  (KowWin est)
  Log Kaw used:  -5.832  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.892
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5546
   Biowin2 (Non-Linear Model)     :   0.5163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1088  (months      )
   Biowin4 (Primary Survey Model) :   3.2266  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3012
   Biowin6 (MITI Non-Linear Model):   0.0607
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9744
 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):  3.49E-005 Pa (2.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.892
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0859 
       Octanol/air (Koa) model:  19.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.756 
       Mackay model           :  0.873 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  79.7993 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.608 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.481E+005
      Log Koc:  5.812 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.395E-003  L/mol-sec
  Kb Half-Life at pH 8:       6.470  years  
  Kb Half-Life at pH 7:      64.698  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.356 (BCF = 2272)
       log Kow used: 8.06 (estimated)

 Volatilization from Water:
    Henry LC:  3.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.071E+004  hours   (1280 days)
    Half-Life from Model Lake : 3.352E+005  hours   (1.397E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.0234          2.84         1000       
   Water     1.37            1.44e+003    1000       
   Soil      31.8            2.88e+003    1000       
   Sediment  66.8            1.3e+004     0          
     Persistence Time: 4.87e+003 hr

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