ChemSpider 2D Image | Ethyl (E,E)-4-(2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3-butadienyl)benzoate | C23H30O2

Ethyl (E,E)-4-(2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3-butadienyl)benzoate

  • Molecular FormulaC23H30O2
  • Average mass338.483 Da
  • Monoisotopic mass338.224579 Da
  • ChemSpider ID4944144

  • Double-bond stereo - Double-bond stereo

More details:

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

4-[(1E,3E)-2-Méthyl-4-(2,6,6-triméthyl-1-cyclohexén-1-yl)-1,3-butadién-1-yl]benzoate d'éthyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-(2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3-butadienyl)-, ethyl ester, (E,E)-
Benzoic acid, 4-[(1E,3E)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3-butadien-1-yl]-, ethyl ester [ACD/Index Name]
Ethyl (E,E)-4-(2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3-butadienyl)benzoate
Ethyl 4-[(1E,3E)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3-butadien-1-yl]benzoate [ACD/IUPAC Name]
Ethyl-4-[(1E,3E)-2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,3-butadien-1-yl]benzoat [German] [ACD/IUPAC Name]
4-[2-Methyl-4-(2,6,6-trimethyl-cyclohex-1-enyl)-buta-1,3-dienyl]-benzoic acid ethyl ester
77837-56-0 [RN]
ethyl 4-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohex-1-en-1-yl)buta-1,3-dien-1-yl]benzoate
ETHYL-ALL-TRANS-4-(2-METHYL-4-(2,6,6-TRIMETHYL-1-CYCLOHEXEN-1-YL)-1,3- BUTADIEN-1-YL)BENZOATE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 461.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 209.7±9.0 °C
Index of Refraction: 1.574
Molar Refractivity: 108.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 8.12
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 205883.27
ACD/KOC (pH 5.5): 221342.91
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 205883.27
ACD/KOC (pH 7.4): 221342.91
Polar Surface Area: 26 Å2
Polarizability: 43.1±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 329.6±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) =  8.55

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.31E-007  (Modified Grain method)
    Subcooled liquid VP: 4.13E-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):  0.000362
       log Kow used: 8.55 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014294 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.11E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.842E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.55  (KowWin est)
  Log Kaw used:  -1.896  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5766
   Biowin2 (Non-Linear Model)     :   0.6361
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3792  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4349  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2786
   Biowin6 (MITI Non-Linear Model):   0.0692
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6605
 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):  0.000551 Pa (4.13E-006 mm Hg)
  Log Koa (Koawin est  ): 10.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00545 
       Octanol/air (Koa) model:  0.00685 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.164 
       Mackay model           :  0.304 
       Octanol/air (Koa) model:  0.354 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.8358 E-12 cm3/molecule-sec
      Half-Life =     0.041 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.412 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    76.830002 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.479 Min
   Fraction sorbed to airborne particulates (phi): 0.234 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.986E+005
      Log Koc:  5.298 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.159E-002  L/mol-sec
  Kb Half-Life at pH 8:     192.878  days   
  Kb Half-Life at pH 7:       5.281  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.685 (BCF = 484.3)
       log Kow used: 8.55 (estimated)

 Volatilization from Water:
    Henry LC:  0.000311 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      5.341  hours
    Half-Life from Model Lake :      212.5  hours   (8.856 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.00406         0.262        1000       
   Water     1.91            900          1000       
   Soil      28              1.8e+003     1000       
   Sediment  70              8.1e+003     0          
     Persistence Time: 3.09e+003 hr

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