ChemSpider 2D Image | 2-(2-(3,4-Dihydro-6-methoxy-1(2H)-naphthylidene)ethyl)-2-ethylcyclopentane-1,3-dione | C20H24O3

2-(2-(3,4-Dihydro-6-methoxy-1(2H)-naphthylidene)ethyl)-2-ethylcyclopentane-1,3-dione

  • Molecular FormulaC20H24O3
  • Average mass312.403 Da
  • Monoisotopic mass312.172546 Da
  • ChemSpider ID4718012
  • Double-bond stereo - Double-bond stereo


More details:






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

1,3-Cyclopentanedione, 2-[(2Z)-2-(3,4-dihydro-6-methoxy-1(2H)-naphthalenylidene)ethyl]-2-ethyl- [ACD/Index Name]
2-(2-(3,4-Dihydro-6-methoxy-1(2H)-naphthylidene)ethyl)-2-ethylcyclopentane-1,3-dione
2-Éthyl-2-[(2Z)-2-(6-méthoxy-3,4-dihydro-1(2H)-naphtalénylidène)éthyl]-1,3-cyclopentanedione [French] [ACD/IUPAC Name]
2-Ethyl-2-[(2Z)-2-(6-methoxy-3,4-dihydro-1(2H)-naphthalenylidene)ethyl]-1,3-cyclopentanedione [ACD/IUPAC Name]
2-Ethyl-2-[(2Z)-2-(6-methoxy-3,4-dihydro-1(2H)-naphthalinyliden)ethyl]-1,3-cyclopentandion [German] [ACD/IUPAC Name]
850-92-0 [RN]
[850-92-0]
13-ethyl-3-methoxy-8,14-secogona-1,3,5(10),9(11)-tetraene-14,17-dione
2-Ethyl-2-[(2E)-2-(6-methoxy-3,4-dihydro-1(2H)-
2-ETHYL-2-{2-[(1Z)-6-METHOXY-3,4-DIHYDRO-2H-NAPHTHALEN-1-YLIDENE]ETHYL}CYCLOPENTANE-1,3-DIONE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 484.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.0±3.0 kJ/mol
Flash Point: 213.0±28.8 °C
Index of Refraction: 1.587
Molar Refractivity: 91.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 278.03
ACD/KOC (pH 5.5): 1954.74
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 278.03
ACD/KOC (pH 7.4): 1954.74
Polar Surface Area: 43 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 271.2±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) =  5.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  174.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-008  (Modified Grain method)
    Subcooled liquid VP: 1.34E-006 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):  0.2907
       log Kow used: 5.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.6297 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.388E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.33  (KowWin est)
  Log Kaw used:  -8.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6151
   Biowin2 (Non-Linear Model)     :   0.2259
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1187  (months      )
   Biowin4 (Primary Survey Model) :   3.2077  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4347
   Biowin6 (MITI Non-Linear Model):   0.2696
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1727
 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):  0.000179 Pa (1.34E-006 mm Hg)
  Log Koa (Koawin est  ): 13.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0168 
       Octanol/air (Koa) model:  10.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.378 
       Mackay model           :  0.573 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 152.6262 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.841 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.475 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2445
      Log Koc:  3.388 

 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 = 3.405 (BCF = 2542)
       log Kow used: 5.33 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.552E+006  hours   (3.564E+005 days)
    Half-Life from Model Lake :  9.33E+007  hours   (3.887E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              85.72  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    84.99  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       0.000641        0.262        1000       
   Water     5.02            1.44e+003    1000       
   Soil      64.2            2.88e+003    1000       
   Sediment  30.7            1.3e+004     0          
     Persistence Time: 3.72e+003 hr




                    

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