Found 152 results

Search term: MF = 'C_{29}H_{40}O_{4}'
ChemSpider 2D Image | Ethyl 2,2-bis[(Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl]-4-pentenoate | C29H40O4

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

  • Molecular FormulaC29H40O4
  • Average mass452.625 Da
  • Monoisotopic mass452.292664 Da
  • ChemSpider ID4644714

  • 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]-4-penténoate d'éthyle [French] [ACD/IUPAC Name]
4-Pentenoic acid, 2,2-bis[(Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl]-, ethyl ester [ACD/Index Name]
Ethyl 2,2-bis[(Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl]-4-pentenoate [ACD/IUPAC Name]
Ethyl-2,2-bis[(Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-yliden)methyl]-4-pentenoat [German] [ACD/IUPAC Name]
861336-91-6 [RN]
AC1NWGFO
AKOS004905536
ethyl 2,2-bis((Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl)pent-4-enoate
ethyl 2,2-bis((Z)-(4,7,7-trimethyl-3-oxobicyclo[2.2.1]hept-2-ylidene)methyl)pent-4-enoate (en)
ethyl 2,2-bis[(Z)-(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]pent-4-enoate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 549.6±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.9±3.0 kJ/mol
Flash Point: 231.7±21.5 °C
Index of Refraction: 1.586
Molar Refractivity: 133.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.91
ACD/LogD (pH 5.5): 5.72
ACD/BCF (pH 5.5): 13173.07
ACD/KOC (pH 5.5): 30935.70
ACD/LogD (pH 7.4): 5.72
ACD/BCF (pH 7.4): 13173.07
ACD/KOC (pH 7.4): 30935.70
Polar Surface Area: 60 Å2
Polarizability: 52.8±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 396.8±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) =  8.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  499.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-010  (Modified Grain method)
    Subcooled liquid VP: 2.76E-008 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):  0.0001976
       log Kow used: 8.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4482e-005 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 :   3.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.409E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.03  (KowWin est)
  Log Kaw used:  -7.846  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.876
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1998
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2335  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6120  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5193
   Biowin6 (MITI Non-Linear Model):   0.0686
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7208
 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):  3.68E-006 Pa (2.76E-008 mm Hg)
  Log Koa (Koawin est  ): 15.876
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.815 
       Octanol/air (Koa) model:  1.85E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 197.2084 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.475000 E-17 cm3/molecule-sec
      Half-Life =     0.330 Days (at 7E11 mol/cm3)
      Half-Life =      7.915 Hrs
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.282E+004
      Log Koc:  4.918 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.843E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.759  years  
  Kb Half-Life at pH 7:      37.592  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.394 (BCF = 2477)
       log Kow used: 8.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.569E+006  hours   (1.487E+005 days)
    Half-Life from Model Lake : 3.894E+007  hours   (1.622E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.24  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       0.00355         1.12         1000       
   Water     0.712           4.32e+003    1000       
   Soil      43.1            8.64e+003    1000       
   Sediment  56.2            3.89e+004    0          
     Persistence Time: 1.16e+004 hr

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