ChemSpider 2D Image | MFCD00009870 | C14H24O2

MFCD00009870

  • Molecular FormulaC14H24O2
  • Average mass224.339 Da
  • Monoisotopic mass224.177628 Da
  • ChemSpider ID1405975

  • Double-bond stereo - Double-bond stereo

More details:

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

(7E,9Z)-7,9-Dodecadien-1-yl acetate [ACD/IUPAC Name]
(7E,9Z)-7,9-Dodecadien-1-yl-acetat [German] [ACD/IUPAC Name]
(7E,9Z)-7,9-dodecadienyl acetate
(7E,9Z)-Dodeca-7,9-dienyl acetate
(E,Z)-7,9-DDDA
259-812-0 [EINECS]
53880-51-6 [RN]
54364-62-4 [RN]
55774-32-8 [RN]
7,9-Dodecadien-1-ol, acetate, (7E,9Z)- [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ODG58N4V3J [DBID]
UNII:ODG58N4V3J [DBID]
UNII-ODG58N4V3J [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: 309.6±21.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 55.0±3.0 kJ/mol
    Flash Point: 105.8±20.4 °C
    Index of Refraction: 1.462
    Molar Refractivity: 68.8±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.99
    ACD/LogD (pH 5.5): 4.84
    ACD/BCF (pH 5.5): 2834.03
    ACD/KOC (pH 5.5): 10299.76
    ACD/LogD (pH 7.4): 4.84
    ACD/BCF (pH 7.4): 2834.03
    ACD/KOC (pH 7.4): 10299.76
    Polar Surface Area: 26 Å2
    Polarizability: 27.3±0.5 10-24cm3
    Surface Tension: 30.5±3.0 dyne/cm
    Molar Volume: 250.3±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  290.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  18.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00319  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.889
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0692 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.49E-003  atm-m3/mole
   Group Method:   2.87E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -0.992  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9234
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1419  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0221  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7599
   Biowin6 (MITI Non-Linear Model):   0.8395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4189
 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):  0.425 Pa (0.00319 mm Hg)
  Log Koa (Koawin est  ): 6.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05E-006 
       Octanol/air (Koa) model:  5.4E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000255 
       Mackay model           :  0.000564 
       Octanol/air (Koa) model:  4.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.7826 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    32.000000 E-17 cm3/molecule-sec
      Half-Life =     0.036 Days (at 7E11 mol/cm3)
      Half-Life =     51.570 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2793
      Log Koc:  3.446 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.568E-002  L/mol-sec
  Kb Half-Life at pH 8:     175.623  days   
  Kb Half-Life at pH 7:       4.808  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.416 (BCF = 2605)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  0.000287 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      4.584  hours
    Half-Life from Model Lake :      175.6  hours   (7.317 days)

 Removal In Wastewater Treatment:
    Total removal:              86.40  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    84.57  percent
    Total to Air:                1.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.058           0.57         1000       
   Water     12.2            360          1000       
   Soil      58.9            720          1000       
   Sediment  28.9            3.24e+003    0          
     Persistence Time: 588 hr

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