ChemSpider 2D Image | 2E,6Z-dodecadienoic acid | C12H20O2

2E,6Z-dodecadienoic acid

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID4471807

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E,4E)-2,4-Dodecadienoic acid [ACD/IUPAC Name]
(2E,4E)-2,4-Dodecadiensäure [German] [ACD/IUPAC Name]
(2E,4E)-dodeca-2,4-dienoic acid
2,4-Dodecadienoic acid, (2E,4E)- [ACD/Index Name]
2E,6Z-dodecadienoic acid
2E,8E-dodecadienoic acid
2E,8Z-dodecadienoic acid
5E,7E-dodecadienoic acid
7Z,9E-dodecadienoic acid
8E,10E-dodecadienoic acid
More...

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

LMFA01030230 [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: 324.6±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 62.3±6.0 kJ/mol
Flash Point: 228.7±10.2 °C
Index of Refraction: 1.481
Molar Refractivity: 59.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 81.58
ACD/KOC (pH 5.5): 433.93
ACD/LogD (pH 7.4): 1.32
ACD/BCF (pH 7.4): 1.28
ACD/KOC (pH 7.4): 6.82
Polar Surface Area: 37 Å2
Polarizability: 23.5±0.5 10-24cm3
Surface Tension: 34.6±3.0 dyne/cm
Molar Volume: 208.5±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) =  4.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  317.36  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000196  (Modified Grain method)
    Subcooled liquid VP: 0.000773 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):  14.26
       log Kow used: 4.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10.115 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-006  atm-m3/mole
   Group Method:   4.77E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.550E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.57  (KowWin est)
  Log Kaw used:  -3.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.463
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8352
   Biowin2 (Non-Linear Model)     :   0.9375
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4283  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2192  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6310
   Biowin6 (MITI Non-Linear Model):   0.6691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4874
 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):  0.103 Pa (0.000773 mm Hg)
  Log Koa (Koawin est  ): 8.463
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.91E-005 
       Octanol/air (Koa) model:  7.13E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00105 
       Mackay model           :  0.00232 
       Octanol/air (Koa) model:  0.00567 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  58.3371 E-12 cm3/molecule-sec
      Half-Life =     0.183 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.200 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): 0.00169 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.5
      Log Koc:  2.472 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.77E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       1721  hours   (71.71 days)
    Half-Life from Model Lake : 1.889E+004  hours   (787.2 days)

 Removal In Wastewater Treatment:
    Total removal:              59.66  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.11  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.362           2.39         1000       
   Water     25              208          1000       
   Soil      67.6            416          1000       
   Sediment  6.99            1.87e+003    0          
     Persistence Time: 301 hr

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