ChemSpider 2D Image | Dimethyl {(4E)-6-[(ethoxycarbonyl)oxy]-5-methyl-2-methylene-4-hexen-1-yl}malonate | C16H24O7

Dimethyl {(4E)-6-[(ethoxycarbonyl)oxy]-5-methyl-2-methylene-4-hexen-1-yl}malonate

  • Molecular FormulaC16H24O7
  • Average mass328.358 Da
  • Monoisotopic mass328.152191 Da
  • ChemSpider ID9998285

  • Double-bond stereo - Double-bond stereo

More details:

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

{(4E)-6-[(Éthoxycarbonyl)oxy]-5-méthyl-2-méthylène-4-hexén-1-yl}malonate de diméthyle [French] [ACD/IUPAC Name]
Dimethyl {(4E)-6-[(ethoxycarbonyl)oxy]-5-methyl-2-methylene-4-hexen-1-yl}malonate [ACD/IUPAC Name]
Dimethyl-{(4E)-6-[(ethoxycarbonyl)oxy]-5-methyl-2-methylen-4-hexen-1-yl}malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[(4E)-6-[(ethoxycarbonyl)oxy]-5-methyl-2-methylene-4-hexen-1-yl]-, dimethyl ester [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 391.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.1±3.0 kJ/mol
Flash Point: 167.9±27.9 °C
Index of Refraction: 1.467
Molar Refractivity: 82.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.78
ACD/BCF (pH 5.5): 76.46
ACD/KOC (pH 5.5): 775.86
ACD/LogD (pH 7.4): 2.78
ACD/BCF (pH 7.4): 76.46
ACD/KOC (pH 7.4): 775.86
Polar Surface Area: 88 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 35.7±3.0 dyne/cm
Molar Volume: 298.1±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.01E-005  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  9.984
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.11E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.303E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -5.775  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.195
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9396
   Biowin2 (Non-Linear Model)     :   0.9985
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7539  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8319  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5899
   Biowin6 (MITI Non-Linear Model):   0.4304
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5790
 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):  0.00401 Pa (3.01E-005 mm Hg)
  Log Koa (Koawin est  ): 9.195
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000748 
       Octanol/air (Koa) model:  0.000385 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0263 
       Mackay model           :  0.0564 
       Octanol/air (Koa) model:  0.0298 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 144.3394 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.889 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0414 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  375.1
      Log Koc:  2.574 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.256E-002  L/mol-sec
  Kb Half-Life at pH 8:      86.667  days   
  Kb Half-Life at pH 7:       2.373  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.935 (BCF = 86.12)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  4.11E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.582E+004  hours   (1076 days)
    Half-Life from Model Lake : 2.818E+005  hours   (1.174E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              11.34  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.17  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       0.0447          0.461        1000       
   Water     24.3            360          1000       
   Soil      74.7            720          1000       
   Sediment  0.917           3.24e+003    0          
     Persistence Time: 474 hr

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