ChemSpider 2D Image | (2E,4E)-propyl 2,4-decadienoate | C13H22O2

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

  • Molecular FormulaC13H22O2
  • Average mass210.313 Da
  • Monoisotopic mass210.161987 Da
  • ChemSpider ID4515102

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-2,4-Décadiénoate de propyle [French] [ACD/IUPAC Name]
(2E,4E)-propyl 2,4-decadienoate
2,4-Decadienoic acid, propyl ester, (2E,4E)- [ACD/Index Name]
2,4-Decadienoic acid, propyl ester, (E,Z)-
3025-32-9 [RN]
Propyl (2E,4E)-2,4-decadienoate [ACD/IUPAC Name]
PROPYL 2,4-DECADIENOATE, (2E,4E)-
Propyl-(2E,4E)-2,4-decadienoat [German] [ACD/IUPAC Name]
(2E,4E)-deca-2,4-dienoic acid propyl ester
(2E,4Z)-Deca-2,4-dienoic acid propyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

D07SW1IHHP [DBID]
UNII:D07SW1IHHP [DBID]
UNII-D07SW1IHHP [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: 282.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.2±3.0 kJ/mol
Flash Point: 128.3±9.9 °C
Index of Refraction: 1.461
Molar Refractivity: 64.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 5.05
ACD/LogD (pH 5.5): 4.49
ACD/BCF (pH 5.5): 1523.67
ACD/KOC (pH 5.5): 6605.59
ACD/LogD (pH 7.4): 4.49
ACD/BCF (pH 7.4): 1523.67
ACD/KOC (pH 7.4): 6605.59
Polar Surface Area: 26 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 30.3±3.0 dyne/cm
Molar Volume: 233.8±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  275.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  21.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00701  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.769
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.6801 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-003  atm-m3/mole
   Group Method:   1.81E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.006E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -1.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9300
   Biowin2 (Non-Linear Model)     :   0.9974
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1729  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0423  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7523
   Biowin6 (MITI Non-Linear Model):   0.8362
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3929
 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):  0.971 Pa (0.00728 mm Hg)
  Log Koa (Koawin est  ): 6.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.09E-006 
       Octanol/air (Koa) model:  4.25E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000112 
       Mackay model           :  0.000247 
       Octanol/air (Koa) model:  3.4E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.1452 E-12 cm3/molecule-sec
      Half-Life =     0.184 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.207 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): 0.000179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1586
      Log Koc:  3.200 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.497E-003  L/mol-sec
  Kb Half-Life at pH 8:       2.929  years  
  Kb Half-Life at pH 7:      29.295  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.038 (BCF = 1091)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.000181 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      6.171  hours
    Half-Life from Model Lake :      188.9  hours   (7.872 days)

 Removal In Wastewater Treatment:
    Total removal:              73.34  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    70.74  percent
    Total to Air:                1.98  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.28            2.39         1000       
   Water     16.3            360          1000       
   Soil      69.9            720          1000       
   Sediment  13.5            3.24e+003    0          
     Persistence Time: 495 hr

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