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ChemSpider 2D Image | Diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-icosanonaenedioate | C28H36O4

Diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-icosanonaenedioate

  • Molecular FormulaC28H36O4
  • Average mass436.583 Da
  • Monoisotopic mass436.261353 Da
  • ChemSpider ID4940995
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-Tétraméthyl-2,4,6,8,10,12,14,16,18-icosanonaènedioate de diéthyle [French] [ACD/IUPAC Name]
2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, diethyl ester, (2E,4E,6E,8E,10E,12E,14E,16E,18E)- [ACD/Index Name]
Diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-icosanonaenedioate [ACD/IUPAC Name]
Diethyl-(2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-icosanonaendioat [German] [ACD/IUPAC Name]
2,4,6,8,10,12,14,16,18-Eicononaenedioic acid, 4,8,13,17-tetramethyl-, diethyl ester, stereoisomer
6895-43-8 [RN]
Diethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
Ethyl bixin

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

Density: 1.0±0.1 g/cm3
Boiling Point: 579.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.8±3.0 kJ/mol
Flash Point: 285.9±21.0 °C
Index of Refraction: 1.528
Molar Refractivity: 135.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 7.90
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 113289.26
ACD/KOC (pH 5.5): 144333.33
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 113289.26
ACD/KOC (pH 7.4): 144333.33
Polar Surface Area: 53 Å2
Polarizability: 53.6±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 439.4±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) =  9.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  15.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.66E-008  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.399e-005
       log Kow used: 9.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0029943 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.52E-006  atm-m3/mole
   Group Method:   1.86E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.145E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  9.50  (KowWin est)
  Log Kaw used:  -3.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8881
   Biowin2 (Non-Linear Model)     :   0.9931
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5148  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6758  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2887
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2750
 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):  1.02E-005 Pa (7.66E-008 mm Hg)
  Log Koa (Koawin est  ): 12.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.294 
       Octanol/air (Koa) model:  2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.914 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 488.9964 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 491.2574 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   15.749 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   15.676 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    21.147499 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    21.234999 E-17 cm3/molecule-sec [Trans-]
      Half-Life =    78.035 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    77.713 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.937 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.345E+006
      Log Koc:  6.129 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.767E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.243  years  
  Kb Half-Life at pH 7:      12.430  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.387 (BCF = 24.36)
       log Kow used: 9.50 (estimated)

 Volatilization from Water:
    Henry LC:  1.86E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.577E+007  hours   (2.741E+006 days)
    Half-Life from Model Lake : 7.175E+008  hours   (2.99E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.26  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       0.000693        0.374        1000       
   Water     1.62            900          1000       
   Soil      38.7            1.8e+003     1000       
   Sediment  59.7            8.1e+003     0          
     Persistence Time: 3.94e+003 hr




                    

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