ChemSpider 2D Image | Methyl (2E,4E)-2,4-decadienoate | C11H18O2

Methyl (2E,4E)-2,4-decadienoate

  • Molecular FormulaC11H18O2
  • Average mass182.259 Da
  • Monoisotopic mass182.130676 Da
  • ChemSpider ID4576155

  • Double-bond stereo - Double-bond stereo

More details:

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

Methyl (2E,4E)-2,4-decadienoate [ACD/IUPAC Name]
(2E,4E)-2,4-Décadiénoate de méthyle [French] [ACD/IUPAC Name]
(2E,4E)-methyl 2,4-decadienoate
2,4-DECADIENOIC ACID METHYL ESTER
2,4-Decadienoic acid, methyl ester, (2E,4E)- [ACD/Index Name]
2,4-Decadienoic acid, methyl ester, (E,E)-
230-815-9 [EINECS]
4493-42-9 [RN]
7328-33-8 [RN]
Methyl 2,4-decadienoate [ACD/IUPAC Name]
More...

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

ZINC02384592 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 246.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.3±3.0 kJ/mol
Flash Point: 108.1±9.9 °C
Index of Refraction: 1.459
Molar Refractivity: 54.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.99
ACD/LogD (pH 5.5): 3.74
ACD/BCF (pH 5.5): 407.74
ACD/KOC (pH 5.5): 2571.08
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 407.74
ACD/KOC (pH 7.4): 2571.08
Polar Surface Area: 26 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 29.7±3.0 dyne/cm
Molar Volume: 200.8±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) =  3.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  240.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -0.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0441  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  26.5
       log Kow used: 3.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  68.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.68E-004  atm-m3/mole
   Group Method:   9.52E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.991E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.87  (KowWin est)
  Log Kaw used:  -1.634  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.504
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9434
   Biowin2 (Non-Linear Model)     :   0.9982
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2349  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0828  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7369
   Biowin6 (MITI Non-Linear Model):   0.8293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3409
 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):  5.65 Pa (0.0424 mm Hg)
  Log Koa (Koawin est  ): 5.504
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.31E-007 
       Octanol/air (Koa) model:  7.83E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.92E-005 
       Mackay model           :  4.25E-005 
       Octanol/air (Koa) model:  6.27E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.2086 E-12 cm3/molecule-sec
      Half-Life =     0.194 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.325 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   Fraction sorbed to airborne particulates (phi): 3.08E-005 (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 = 2.281 (BCF = 191.1)
       log Kow used: 3.87 (estimated)

 Volatilization from Water:
    Henry LC:  9.52E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       9.68  hours
    Half-Life from Model Lake :      218.8  hours   (9.117 days)

 Removal In Wastewater Treatment:
    Total removal:              27.57  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.77  percent
    Total to Air:                3.54  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.307           2.46         1000       
   Water     20.6            360          1000       
   Soil      77.1            720          1000       
   Sediment  1.99            3.24e+003    0          
     Persistence Time: 445 hr

Click to predict properties on the Chemicalize site


Advertisement