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ChemSpider 2D Image | Diethyl [(2E)-3,7-dimethyl-2,6-octadien-1-yl]malonate | C17H28O4

Diethyl [(2E)-3,7-dimethyl-2,6-octadien-1-yl]malonate

  • Molecular FormulaC17H28O4
  • Average mass296.402 Da
  • Monoisotopic mass296.198761 Da
  • ChemSpider ID4941145
  • Double-bond stereo - Double-bond stereo


More details:






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

[(2E)-3,7-Diméthyl-2,6-octadién-1-yl]malonate de diéthyle [French] [ACD/IUPAC Name]
243-408-6 [EINECS]
Diethyl [(2E)-3,7-dimethyl-2,6-octadien-1-yl]malonate [ACD/IUPAC Name]
Diethyl [(2E)-3,7-dimethylocta-2,6-dien-1-yl]malonate
Diethyl-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]malonat [German] [ACD/IUPAC Name]
Propanedioic acid, 2-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-, diethyl ester [ACD/Index Name]
1,3-DIETHYL 2-[(2E)-3,7-DIMETHYLOCTA-2,6-DIEN-1-YL]PROPANEDIOATE
19894-79-2 [RN]
diethyl (E)-(3,7-dimethyl-2,6-octadienyl)malonate

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

Density: 1.0±0.1 g/cm3
Boiling Point: 351.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.6±3.0 kJ/mol
Flash Point: 160.8±26.3 °C
Index of Refraction: 1.467
Molar Refractivity: 84.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.10
ACD/LogD (pH 5.5): 4.80
ACD/BCF (pH 5.5): 2627.82
ACD/KOC (pH 5.5): 9757.58
ACD/LogD (pH 7.4): 4.80
ACD/BCF (pH 7.4): 2627.80
ACD/KOC (pH 7.4): 9757.50
Polar Surface Area: 53 Å2
Polarizability: 33.3±0.5 10-24cm3
Surface Tension: 32.1±3.0 dyne/cm
Molar Volume: 303.3±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  328.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000434  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.3054
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9285 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.35E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.542E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -3.258  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.678
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9548
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8246  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8780  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7286
   Biowin6 (MITI Non-Linear Model):   0.7432
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5990
 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):  0.0579 Pa (0.000434 mm Hg)
  Log Koa (Koawin est  ): 8.678
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.18E-005 
       Octanol/air (Koa) model:  0.000117 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00187 
       Mackay model           :  0.00413 
       Octanol/air (Koa) model:  0.00927 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 181.2071 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.708 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    86.000000 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     19.189 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.003 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1900
      Log Koc:  3.279 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.742E-002  L/mol-sec
  Kb Half-Life at pH 8:      91.760  days   
  Kb Half-Life at pH 7:       2.512  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.470 (BCF = 2952)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.35E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      76.42  hours   (3.184 days)
    Half-Life from Model Lake :      978.1  hours   (40.75 days)

 Removal In Wastewater Treatment:
    Total removal:              87.20  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.41  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       0.0188          0.261        1000       
   Water     13.3            360          1000       
   Soil      50.6            720          1000       
   Sediment  36.1            3.24e+003    0          
     Persistence Time: 684 hr




                    

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