ChemSpider 2D Image | 9-(Diethoxymethyl)tricyclo[5.2.1.0~2,6~]dec-3-ene | C15H24O2

9-(Diethoxymethyl)tricyclo[5.2.1.02,6]dec-3-ene

  • Molecular FormulaC15H24O2
  • Average mass236.350 Da
  • Monoisotopic mass236.177628 Da
  • ChemSpider ID96059

More details:






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

266-793-2 [EINECS]
3a,4,5,6,7,7a-Hexahydro-4,7-methanoindene-5-carboxaldehyde diethyl acetal
4,7-Methano-1H-indene, 5-(diethoxymethyl)-3a,4,5,6,7,7a-hexahydro- [ACD/Index Name]
4,7-Methano-1H-indene-5-carboxaldehyde, 3a,4,5,6,7,7a-hexahydro-, diethyl acetal
9-(Diethoxymethyl)tricyclo[5.2.1.02,6]dec-3-en [German] [ACD/IUPAC Name]
9-(Diethoxymethyl)tricyclo[5.2.1.02,6]dec-3-ene [ACD/IUPAC Name]
9-(Diéthoxyméthyl)tricyclo[5.2.1.02,6]déc-3-ène [French] [ACD/IUPAC Name]
5-(Diethoxymethyl)-3a,4,5,6,7,7a-hexahydro-1H-4,7-methanoindene
5-(diethoxymethyl)-3a,4,5,6,7,7a-hexahydro-4,7-methano-1H-indene
67633-92-5 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 295.6±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.4±3.0 kJ/mol
Flash Point: 123.4±15.6 °C
Index of Refraction: 1.505
Molar Refractivity: 68.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.63
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 493.02
ACD/KOC (pH 5.5): 2945.50
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 493.02
ACD/KOC (pH 7.4): 2945.50
Polar Surface Area: 18 Å2
Polarizability: 27.1±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 230.6±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  55.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00358  (Modified Grain method)
    Subcooled liquid VP: 0.0069 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):  20.29
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.5612 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.487E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -2.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.012
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0597
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6595  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1947
   Biowin6 (MITI Non-Linear Model):   0.0267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2613
 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):  0.92 Pa (0.0069 mm Hg)
  Log Koa (Koawin est  ): 6.012
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26E-006 
       Octanol/air (Koa) model:  2.52E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000118 
       Mackay model           :  0.000261 
       Octanol/air (Koa) model:  2.02E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6474 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.000189 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  341.2
      Log Koc:  2.533 

 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 = 2.133 (BCF = 135.7)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  0.000114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.465  hours
    Half-Life from Model Lake :      232.2  hours   (9.673 days)

 Removal In Wastewater Treatment:
    Total removal:              21.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    17.17  percent
    Total to Air:                4.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0608          0.936        1000       
   Water     13.4            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  1.49            8.1e+003     0          
     Persistence Time: 977 hr




                    

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