ChemSpider 2D Image | Ethyl (2E,4Z)-2,4-decadienoate | C12H20O2

Ethyl (2E,4Z)-2,4-decadienoate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID4444602
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4Z)-2,4-Décadiénoate d'éthyle [French] [ACD/IUPAC Name]
2,4-Decadienoic acid, ethyl ester, (2E,4Z)- [ACD/Index Name]
221-178-8 [EINECS]
3025-30-7 [RN]
6U2U1VO2 &&(2E,4Z)- Form [WLN]
Ethyl (2E,4Z)-2,4-decadienoate [ACD/IUPAC Name]
Ethyl 2-trans-4-cis-decadienoate
Ethyl trans-2,cis-4-decadienoate [French]
Ethyl-(2E,4Z)-2,4-decadienoat [German] [ACD/IUPAC Name]
(2E,4Z)-deca-2,4-dienoic acid ethyl ester
More...

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

49546_FLUKA [DBID]
C08486 [DBID]
W314803_ALDRICH [DBID]
W314811_ALDRICH [DBID]
ZINC04642624 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 264.7±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.3±3.0 kJ/mol
Flash Point: 118.3±9.9 °C
Index of Refraction: 1.460
Molar Refractivity: 59.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.52
ACD/LogD (pH 5.5): 4.14
ACD/BCF (pH 5.5): 820.39
ACD/KOC (pH 5.5): 4240.90
ACD/LogD (pH 7.4): 4.14
ACD/BCF (pH 7.4): 820.39
ACD/KOC (pH 7.4): 4240.90
Polar Surface Area: 26 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 30.0±3.0 dyne/cm
Molar Volume: 217.3±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) =  4.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  258.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0173  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  8.588
       log Kow used: 4.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.47 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.54E-004  atm-m3/mole
   Group Method:   1.28E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.203E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.36  (KowWin est)
  Log Kaw used:  -1.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.871
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9367
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2039  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0626  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7446
   Biowin6 (MITI Non-Linear Model):   0.8328
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3669
 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):  2.29 Pa (0.0172 mm Hg)
  Log Koa (Koawin est  ): 5.871
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.31E-006 
       Octanol/air (Koa) model:  1.82E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.72E-005 
       Mackay model           :  0.000105 
       Octanol/air (Koa) model:  1.46E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  56.6527 E-12 cm3/molecule-sec
      Half-Life =     0.189 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.266 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): 7.59E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  860.1
      Log Koc:  2.935 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  8.835E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.486  years  
  Kb Half-Life at pH 7:      24.859  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.660 (BCF = 456.6)
       log Kow used: 4.36 (estimated)

 Volatilization from Water:
    Henry LC:  0.000128 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      7.838  hours
    Half-Life from Model Lake :        203  hours   (8.458 days)

 Removal In Wastewater Treatment:
    Total removal:              50.66  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    47.18  percent
    Total to Air:                3.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.301           2.43         1000       
   Water     19              360          1000       
   Soil      75.3            720          1000       
   Sediment  5.34            3.24e+003    0          
     Persistence Time: 458 hr




                    

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