ChemSpider 2D Image | Methyl 6-[(2E)-4-methoxy-4-oxo-2-buten-2-yl]-3-methyl-2-cyclohexene-1-carboxylate | C14H20O4

Methyl 6-[(2E)-4-methoxy-4-oxo-2-buten-2-yl]-3-methyl-2-cyclohexene-1-carboxylate

  • Molecular FormulaC14H20O4
  • Average mass252.306 Da
  • Monoisotopic mass252.136154 Da
  • ChemSpider ID4941924

  • Double-bond stereo - Double-bond stereo

More details:

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

2-Cyclohexene-1-carboxylic acid, 6-[(1E)-3-methoxy-1-methyl-3-oxo-1-propen-1-yl]-3-methyl-, methyl ester [ACD/Index Name]
6-[(2E)-4-Méthoxy-4-oxo-2-butén-2-yl]-3-méthyl-2-cyclohexène-1-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 6-[(2E)-4-methoxy-4-oxo-2-buten-2-yl]-3-methyl-2-cyclohexene-1-carboxylate [ACD/IUPAC Name]
Methyl-6-[(2E)-4-methoxy-4-oxo-2-buten-2-yl]-3-methyl-2-cyclohexen-1-carboxylat [German] [ACD/IUPAC Name]
123219-86-3 [RN]
2-Cyclohexane-1-carboxylic acid, 6-(3-methoxy-1-methyl-3-oxo-1-propenyl)-3-methyl-, methyl ester
2-Cyclohexene-1-carboxylic acid, 3-methyl-6-(3-methoxy-1-methyl-3-oxo-1-propenyl)-, methyl ester
2-Cyclohexene-1-carboxylicacid, 3-methyl-6-(3-methoxy-1-methyl-3-oxo-1-propenyl)-, methyl ester (9CI)
6-(3-Methoxy-1-methyl-3-oxo-1-propenyl)-3-methyl-2-cyclohexene-1-carboxylic acid methyl ester
METHYL 6-(3-METHOXY-1-METHYL-3-OXO-1-ALLYL)-3-METHYL-2-CYCLOHEXANE-1-CARBOXYLATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

U-73975 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 325.8±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 153.9±26.3 °C
Index of Refraction: 1.486
Molar Refractivity: 67.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 304.03
ACD/KOC (pH 5.5): 2083.91
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 304.03
ACD/KOC (pH 7.4): 2083.91
Polar Surface Area: 53 Å2
Polarizability: 26.8±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 235.9±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  297.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00227  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  14.22
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  219 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.300E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -4.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9758
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9220  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9416  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7273
   Biowin6 (MITI Non-Linear Model):   0.6184
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5533
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.303 Pa (0.00227 mm Hg)
  Log Koa (Koawin est  ): 8.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.91E-006 
       Octanol/air (Koa) model:  2.56E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000358 
       Mackay model           :  0.000792 
       Octanol/air (Koa) model:  0.00204 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.2588 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.033 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    50.393749 E-17 cm3/molecule-sec
      Half-Life =     0.023 Days (at 7E11 mol/cm3)
      Half-Life =     32.747 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000575 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  330.9
      Log Koc:  2.520 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.638E-003  L/mol-sec
  Kb Half-Life at pH 8:       3.309  years  
  Kb Half-Life at pH 7:      33.085  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.193 (BCF = 155.8)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      690.5  hours   (28.77 days)
    Half-Life from Model Lake :       7666  hours   (319.4 days)

 Removal In Wastewater Treatment:
    Total removal:              20.47  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.17  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0444          0.432        1000       
   Water     24.3            360          1000       
   Soil      73.8            720          1000       
   Sediment  1.85            3.24e+003    0          
     Persistence Time: 467 hr

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