ChemSpider 2D Image | (2E)-Dodec-2-enyl acetate | C14H26O2

(2E)-Dodec-2-enyl acetate

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID4945739
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-2-Dodecen-1-ol acetate
(2E)-2-Dodecen-1-yl acetate
(2E)-2-Dodecen-1-yl-acetat [German] [ACD/IUPAC Name]
(2E)-Dodec-2-en-1-yl acetate [ACD/IUPAC Name]
(2E)-Dodec-2-enyl acetate [ACD/IUPAC Name]
10U2OV1 &&E Form [WLN]
2-Dodecen-1-ol, acetate [ACD/Index Name]
2-Dodecen-1-ol, acetate, (2E)- [ACD/Index Name]
84801-16-1 [RN]
More...

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

AI3-34409 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 292.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 91.3±17.1 °C
Index of Refraction: 1.448
Molar Refractivity: 68.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 5.77
ACD/LogD (pH 5.5): 5.56
ACD/BCF (pH 5.5): 9847.23
ACD/KOC (pH 5.5): 25119.09
ACD/LogD (pH 7.4): 5.56
ACD/BCF (pH 7.4): 9847.23
ACD/KOC (pH 7.4): 25119.09
Polar Surface Area: 26 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 30.1±3.0 dyne/cm
Molar Volume: 256.7±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) =  5.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  285.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0041  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5682
       log Kow used: 5.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.94374 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-003  atm-m3/mole
   Group Method:   3.01E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.149E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.56  (KowWin est)
  Log Kaw used:  -0.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.407
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9224
   Biowin2 (Non-Linear Model)     :   0.9967
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1375  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0192  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8404
   Biowin6 (MITI Non-Linear Model):   0.9167
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6179
 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):  0.547 Pa (0.0041 mm Hg)
  Log Koa (Koawin est  ): 6.407
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.49E-006 
       Octanol/air (Koa) model:  6.27E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000198 
       Mackay model           :  0.000439 
       Octanol/air (Koa) model:  5.01E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.8798 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.4798 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.863 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.678 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000319 (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 :  3.467E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.141  days   
  Kb Half-Life at pH 7:     231.410  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.581 (BCF = 381.4)
       log Kow used: 5.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.00301 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.828  hours
    Half-Life from Model Lake :      146.1  hours   (6.087 days)

 Removal In Wastewater Treatment:
    Total removal:              90.34  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    84.24  percent
    Total to Air:                5.43  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.138           1.35         1000       
   Water     9.64            360          1000       
   Soil      56              720          1000       
   Sediment  34.2            3.24e+003    0          
     Persistence Time: 616 hr




                    

Click to predict properties on the Chemicalize site






Advertisement