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Search term: MTXHDAPYSWMIFV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | Ethyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydro-2-picenecarboxylate | C31H48O3

Ethyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydro-2-picenecarboxylate

  • Molecular FormulaC31H48O3
  • Average mass468.711 Da
  • Monoisotopic mass468.360352 Da
  • ChemSpider ID164605

More details:

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

10-Hydroxy-4a,6a,6b,9,9,12a-hexaméthyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadécahydro-2-picènecarboxylate d'éthyle [French] [ACD/IUPAC Name]
2-Picenecarboxylic acid, 2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydro-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-, ethyl ester [ACD/Index Name]
Ethyl 10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydro-2-picenecarboxylate [ACD/IUPAC Name]
Ethyl-10-hydroxy-4a,6a,6b,9,9,12a-hexamethyl-2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13-octadecahydro-2-picencarboxylat [German] [ACD/IUPAC Name]
116965-75-4 [RN]
13605-49-7 [RN]
ETHYL 10-HYDROXY-4A,6A,6B,9,9,12A-HEXAMETHYL-2,3,4,4A,5,6,6A,6B,7,8,8A,9,10,11,12,12A,12B,13-OCTADECAHYDROPICENE-2-CARBOXYLATE

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

Density: 1.1±0.1 g/cm3
Boiling Point: 550.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.4 mmHg at 25°C
Enthalpy of Vaporization: 95.5±6.0 kJ/mol
Flash Point: 203.1±22.9 °C
Index of Refraction: 1.551
Molar Refractivity: 138.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 9.13
ACD/LogD (pH 5.5): 8.41
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 899300.06
ACD/LogD (pH 7.4): 8.41
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 899300.06
Polar Surface Area: 47 Å2
Polarizability: 54.7±0.5 10-24cm3
Surface Tension: 43.1±5.0 dyne/cm
Molar Volume: 432.5±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) =  9.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  502.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-012  (Modified Grain method)
    Subcooled liquid VP: 1.6E-010 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):  2.506e-005
       log Kow used: 9.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4892e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.864E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.56  (KowWin est)
  Log Kaw used:  -4.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.530
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0623
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4029  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4526
   Biowin6 (MITI Non-Linear Model):   0.0346
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1308
 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):  2.13E-008 Pa (1.6E-010 mm Hg)
  Log Koa (Koawin est  ): 14.530
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  141 
       Octanol/air (Koa) model:  83.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 293.4911 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.240 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    34.222500 E-17 cm3/molecule-sec
      Half-Life =     0.033 Days (at 7E11 mol/cm3)
      Half-Life =     48.221 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.636E+006
      Log Koc:  6.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.747E-003  L/mol-sec
  Kb Half-Life at pH 8:      12.575  years  
  Kb Half-Life at pH 7:     125.745  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.301 (BCF = 19.98)
       log Kow used: 9.56 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       4840  hours   (201.7 days)
    Half-Life from Model Lake : 5.298E+004  hours   (2208 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       0.00184         0.419        1000       
   Water     0.748           4.32e+003    1000       
   Soil      39.5            8.64e+003    1000       
   Sediment  59.8            3.89e+004    0          
     Persistence Time: 1.07e+004 hr

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