ChemSpider 2D Image | 3-Ethoxy-10-methoxy-5,6,6a,6b,7,8,12b,13,14,14a-decahydropicene | C25H30O2

3-Ethoxy-10-methoxy-5,6,6a,6b,7,8,12b,13,14,14a-decahydropicene

  • Molecular FormulaC25H30O2
  • Average mass362.504 Da
  • Monoisotopic mass362.224579 Da
  • ChemSpider ID3831491

More details:

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

3-Ethoxy-10-methoxy-5,6,6a,6b,7,8,12b,13,14,14a-decahydropicen [German] [ACD/IUPAC Name]
3-Ethoxy-10-methoxy-5,6,6a,6b,7,8,12b,13,14,14a-decahydropicene [ACD/IUPAC Name]
3-Éthoxy-10-méthoxy-5,6,6a,6b,7,8,12b,13,14,14a-décahydropicène [French] [ACD/IUPAC Name]
Picene, 3-ethoxy-5,6,6a,6b,7,8,12b,13,14,14a-decahydro-10-methoxy- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 522.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.5±3.0 kJ/mol
Flash Point: 192.5±29.6 °C
Index of Refraction: 1.568
Molar Refractivity: 109.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 7.91
ACD/LogD (pH 5.5): 7.47
ACD/BCF (pH 5.5): 281998.50
ACD/KOC (pH 5.5): 277243.31
ACD/LogD (pH 7.4): 7.47
ACD/BCF (pH 7.4): 281998.50
ACD/KOC (pH 7.4): 277243.31
Polar Surface Area: 18 Å2
Polarizability: 43.4±0.5 10-24cm3
Surface Tension: 39.3±3.0 dyne/cm
Molar Volume: 334.5±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) =  7.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-008  (Modified Grain method)
    Subcooled liquid VP: 5.14E-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):  0.002333
       log Kow used: 7.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6873e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-006  atm-m3/mole
   Group Method:   3.79E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.760E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.43  (KowWin est)
  Log Kaw used:  -4.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.591
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0575
   Biowin2 (Non-Linear Model)     :   0.9907
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9824  (months      )
   Biowin4 (Primary Survey Model) :   3.2048  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0966
   Biowin6 (MITI Non-Linear Model):   0.0414
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3211
 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):  6.85E-005 Pa (5.14E-007 mm Hg)
  Log Koa (Koawin est  ): 11.591
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0438 
       Octanol/air (Koa) model:  0.0957 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.613 
       Mackay model           :  0.778 
       Octanol/air (Koa) model:  0.884 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.6457 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.695 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.501E+006
      Log Koc:  6.398 

 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 = 4.216 (BCF = 1.644e+004)
       log Kow used: 7.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.79E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      296.1  hours   (12.34 days)
    Half-Life from Model Lake :       3390  hours   (141.2 days)

 Removal In Wastewater Treatment:
    Total removal:              93.96  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.19  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       0.0157          1.64         1000       
   Water     1.45            1.44e+003    1000       
   Soil      30.7            2.88e+003    1000       
   Sediment  67.9            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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