ChemSpider 2D Image | Dimethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethyl-2,4,6,8,10,12,14,16,18-icosanonaenedioate | C26H32O4

Dimethyl (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 FormulaC26H32O4
  • Average mass408.530 Da
  • Monoisotopic mass408.230072 Da
  • ChemSpider ID10254523
  • 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 diméthyle [French] [ACD/IUPAC Name]
2,4,6,8,10,12,14,16,18-Eicosanonaenedioic acid, 4,8,13,17-tetramethyl-, dimethyl ester, (2E,4E,6E,8E,10E,12E,14E,16E,18E)- [ACD/Index Name]
Dimethyl (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]
Dimethyl-(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]
1,20-dimethyl (2E,4E,6E,8E,10E,12E,14E,16E,18E)-4,8,13,17-tetramethylicosa-2,4,6,8,10,12,14,16,18-nonaenedioate
62697-46-5 [RN]
bixin dimethyl ester
Isomethylbixin
trans-Methylbixin

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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 558.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 276.4±21.0 °C
Index of Refraction: 1.532
Molar Refractivity: 125.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 6.01
ACD/BCF (pH 5.5): 21819.91
ACD/KOC (pH 5.5): 44395.30
ACD/LogD (pH 7.4): 6.01
ACD/BCF (pH 7.4): 21819.91
ACD/KOC (pH 7.4): 44395.30
Polar Surface Area: 53 Å2
Polarizability: 49.9±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 406.4±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) =  8.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  459.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -5.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.92E-007  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.0001445
       log Kow used: 8.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.033227 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.40E-006  atm-m3/mole
   Group Method:   1.02E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.52  (KowWin est)
  Log Kaw used:  -3.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.176
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9014
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5768  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7162  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2733
   Biowin6 (MITI Non-Linear Model):   0.0206
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3270
 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):  3.89E-005 Pa (2.92E-007 mm Hg)
  Log Koa (Koawin est  ): 12.176
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0771 
       Octanol/air (Koa) model:  0.368 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.736 
       Mackay model           :  0.86 
       Octanol/air (Koa) model:  0.967 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 486.1082 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 488.3692 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   15.842 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   15.769 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): 0.798 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.954E+005
      Log Koc:  5.597 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.871E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.174  years  
  Kb Half-Life at pH 7:      11.740  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.732 (BCF = 539.8)
       log Kow used: 8.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.02E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.16E+008  hours   (4.834E+006 days)
    Half-Life from Model Lake : 1.266E+009  hours   (5.274E+007 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       0.000135        0.376        1000       
   Water     1.6             900          1000       
   Soil      39.9            1.8e+003     1000       
   Sediment  58.5            8.1e+003     0          
     Persistence Time: 4.06e+003 hr




                    

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