ChemSpider 2D Image | Methyl (2Z,8Z)-2,8-decadiene-4,6-diynoate | C11H10O2

Methyl (2Z,8Z)-2,8-decadiene-4,6-diynoate

  • Molecular FormulaC11H10O2
  • Average mass174.196 Da
  • Monoisotopic mass174.068085 Da
  • ChemSpider ID4477631
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z,8Z)-2,8-Décadiène-4,6-diynoate de méthyle [French] [ACD/IUPAC Name]
2,8-Decadiene-4,6-diynoic acid, methyl ester, (2Z,8Z)- [ACD/Index Name]
Methyl (2Z,8Z)-2,8-decadiene-4,6-diynoate [ACD/IUPAC Name]
Methyl-(2Z,8Z)-2,8-decadien-4,6-diinoat [German] [ACD/IUPAC Name]
Matricaria ester
Methyl (2Z,8Z)deca-2,8-dien-4,6-diynoate

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

AIDS070697 [DBID]
AIDS-070697 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 276.9±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.5±3.0 kJ/mol
Flash Point: 110.9±22.5 °C
Index of Refraction: 1.520
Molar Refractivity: 50.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.10
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.79
ACD/KOC (pH 5.5): 1114.32
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.79
ACD/KOC (pH 7.4): 1114.32
Polar Surface Area: 26 Å2
Polarizability: 20.2±0.5 10-24cm3
Surface Tension: 41.6±3.0 dyne/cm
Molar Volume: 167.4±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) =  2.97
    Log Kow (Exper. database match) =  2.45
       Exper. Ref:  McLachlan,D et al. (1986)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  77.46  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0037  (Modified Grain method)
    Subcooled liquid VP: 0.0117 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  474.9
       log Kow used: 2.45 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  491.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.90E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.786E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.45  (exp database)
  Log Kaw used:  -2.926  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8388
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9544  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8254  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5632
   Biowin6 (MITI Non-Linear Model):   0.5239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5547
 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):  1.56 Pa (0.0117 mm Hg)
  Log Koa (Koawin est  ): 5.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-006 
       Octanol/air (Koa) model:  5.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.95E-005 
       Mackay model           :  0.000154 
       Octanol/air (Koa) model:  4.67E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 159.0056 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 172.3436 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    0.807 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.745 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.662250 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     1.318500 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.730 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    20.860 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.000112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.3
      Log Koc:  2.669 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.354E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.348  years  
  Kb Half-Life at pH 7:      23.480  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.187 (BCF = 15.36)
       log Kow used: 2.45 (expkow database)

 Volatilization from Water:
    Henry LC:  2.9E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      27.99  hours   (1.166 days)
    Half-Life from Model Lake :      416.1  hours   (17.34 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.83  percent
    Total to Air:                1.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.199           1.55         1000       
   Water     26.9            360          1000       
   Soil      72.7            720          1000       
   Sediment  0.173           3.24e+003    0          
     Persistence Time: 417 hr




                    

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