ChemSpider 2D Image | (3E)-3-Hexen-1-yl 2-octynoate | C14H22O2

(3E)-3-Hexen-1-yl 2-octynoate

  • Molecular FormulaC14H22O2
  • Average mass222.323 Da
  • Monoisotopic mass222.161987 Da
  • ChemSpider ID4942192
  • Double-bond stereo - Double-bond stereo


More details:






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

(3E)-3-Hexen-1-yl 2-octynoate [ACD/IUPAC Name]
(3E)-3-Hexen-1-yl-2-octinoat [German] [ACD/IUPAC Name]
2-Octynoate de (3E)-3-hexén-1-yle [French] [ACD/IUPAC Name]
2-Octynoic acid, (3E)-3-hexen-1-yl ester [ACD/Index Name]
(3E)-HEX-3-EN-1-YL OCT-2-YNOATE
(Z)-3-hexenyl oct-2-ynoate
2-Octynoic acid, (3Z)-3-hexenyl ester
68698-58-8 [RN]
cis-3-Hexen-1-yl 2-Octynoate
cis-3-Hexenyl 2-octynoate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 0.9±0.1 g/cm3
Boiling Point: 316.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.8±3.0 kJ/mol
Flash Point: 137.8±10.0 °C
Index of Refraction: 1.468
Molar Refractivity: 66.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3647.15
ACD/KOC (pH 5.5): 12337.88
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3647.15
ACD/KOC (pH 7.4): 12337.88
Polar Surface Area: 26 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 240.0±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0007  (Modified Grain method)
    Subcooled liquid VP: 0.00229 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):  2.438
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9869 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.399E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -1.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.665
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0327
   Biowin2 (Non-Linear Model)     :   0.9995
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.4447  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.2941  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7536
   Biowin6 (MITI Non-Linear Model):   0.8397
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2482
 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):  0.305 Pa (0.00229 mm Hg)
  Log Koa (Koawin est  ): 6.665
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-006 
       Octanol/air (Koa) model:  1.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000355 
       Mackay model           :  0.000785 
       Octanol/air (Koa) model:  9.08E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.2292 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  82.8292 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.706 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.550 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.003000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    20.003000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     2.115 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): 0.00057 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2926
      Log Koc:  3.466 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.709E-001  L/mol-sec
  Kb Half-Life at pH 8:      21.626  days   
  Kb Half-Life at pH 7:     216.263  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.030 (BCF = 1073)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  0.000366 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.907  hours
    Half-Life from Model Lake :      167.6  hours   (6.985 days)

 Removal In Wastewater Treatment:
    Total removal:              73.78  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    69.52  percent
    Total to Air:                3.66  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.269           1.31         1000       
   Water     19.7            208          1000       
   Soil      70.2            416          1000       
   Sediment  9.89            1.87e+003    0          
     Persistence Time: 285 hr




                    

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