ChemSpider 2D Image | Diethyl 2,2-bis[(Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl]succinate | C30H42O6

Diethyl 2,2-bis[(Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl]succinate

  • Molecular FormulaC30H42O6
  • Average mass498.651 Da
  • Monoisotopic mass498.298126 Da
  • ChemSpider ID4644715
  • Double-bond stereo - Double-bond stereo


More details:






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

2,2-Bis[(Z)-(4,7,7-triméthyl-3-oxobicyclo[2.2.1]hept-2-ylidène)méthyl]succinate de diéthyle [French] [ACD/IUPAC Name]
Butanedioic acid, 2,2-bis[(Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl]-, diethyl ester [ACD/Index Name]
Diethyl 2,2-bis[(Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl]succinate [ACD/IUPAC Name]
Diethyl-2,2-bis[(Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-yliden)methyl]succinat [German] [ACD/IUPAC Name]
861515-91-5 [RN]
AC1NWGFR
AKOS004905537
diethyl 2,2-bis((Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl)succinate
diethyl 2,2-bis((Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl)succinate (en)
diethyl 2,2-bis[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]butanedioate

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 582.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.1±3.0 kJ/mol
Flash Point: 244.1±28.8 °C
Index of Refraction: 1.577
Molar Refractivity: 139.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 6.08
ACD/LogD (pH 5.5): 5.70
ACD/BCF (pH 5.5): 12750.77
ACD/KOC (pH 5.5): 30222.57
ACD/LogD (pH 7.4): 5.70
ACD/BCF (pH 7.4): 12750.77
ACD/KOC (pH 7.4): 30222.57
Polar Surface Area: 87 Å2
Polarizability: 55.4±0.5 10-24cm3
Surface Tension: 49.8±3.0 dyne/cm
Molar Volume: 421.7±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) =  7.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  521.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  222.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.86E-011  (Modified Grain method)
    Subcooled liquid VP: 7.67E-009 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):  0.000499
       log Kow used: 7.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00025848 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.40E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.705E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.22  (KowWin est)
  Log Kaw used:  -10.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0475
   Biowin2 (Non-Linear Model)     :   0.0043
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2720  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7746  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7574
   Biowin6 (MITI Non-Linear Model):   0.2445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3820
 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):  1.02E-006 Pa (7.67E-009 mm Hg)
  Log Koa (Koawin est  ): 17.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.93 
       Octanol/air (Koa) model:  1.19E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.7774 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.241E+004
      Log Koc:  4.350 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.667E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.272  years  
  Kb Half-Life at pH 7:      22.719  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.509 (BCF = 3.231e+004)
       log Kow used: 7.22 (estimated)

 Volatilization from Water:
    Henry LC:  8.4E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.556E+009  hours   (6.485E+007 days)
    Half-Life from Model Lake : 1.698E+010  hours   (7.075E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.000129        1.33         1000       
   Water     0.634           4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  46.5            3.89e+004    0          
     Persistence Time: 1.47e+004 hr




                    

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