ChemSpider 2D Image | (13E,15Z)-16-Chloro-13,15-hexadecadiene-9,11-diyn-3-yl acetate | C18H23ClO2

(13E,15Z)-16-Chloro-13,15-hexadecadiene-9,11-diyn-3-yl acetate

  • Molecular FormulaC18H23ClO2
  • Average mass306.827 Da
  • Monoisotopic mass306.138672 Da
  • ChemSpider ID9165634

  • Double-bond stereo - Double-bond stereo

More details:

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

(13E,15Z)-16-Chlor-13,15-hexadecadien-9,11-diin-3-yl-acetat [German] [ACD/IUPAC Name]
(13E,15Z)-16-Chloro-13,15-hexadecadiene-9,11-diyn-3-yl acetate [ACD/IUPAC Name]
13,15-Hexadecadiene-9,11-diyn-3-ol, 16-chloro-, acetate, (13E,15Z)- [ACD/Index Name]
Acétate de (13E,15Z)-16-chloro-13,15-hexadécadiène-9,11-diyn-3-yle [French] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 417.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.1±3.0 kJ/mol
Flash Point: 210.0±24.2 °C
Index of Refraction: 1.510
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 6.59
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28363.78
ACD/KOC (pH 5.5): 53564.03
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28363.78
ACD/KOC (pH 7.4): 53564.03
Polar Surface Area: 26 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 39.6±3.0 dyne/cm
Molar Volume: 294.7±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) =  6.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.87E-006  (Modified Grain method)
    Subcooled liquid VP: 4E-005 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):  0.01835
       log Kow used: 6.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039832 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.315E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.77  (KowWin est)
  Log Kaw used:  -2.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6643
   Biowin2 (Non-Linear Model)     :   0.7065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4881  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5334  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4155
   Biowin6 (MITI Non-Linear Model):   0.1307
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5301
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.00533 Pa (4E-005 mm Hg)
  Log Koa (Koawin est  ): 8.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000563 
       Octanol/air (Koa) model:  0.00022 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0199 
       Mackay model           :  0.0431 
       Octanol/air (Koa) model:  0.0173 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 116.5563 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.101 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.121830 E-17 cm3/molecule-sec
      Half-Life =     9.407 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.0315 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.483E+004
      Log Koc:  4.739 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.069E-002  L/mol-sec
  Kb Half-Life at pH 8:     261.386  days   
  Kb Half-Life at pH 7:       7.156  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.516 (BCF = 3.284e+004)
       log Kow used: 6.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000161 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.158  hours
    Half-Life from Model Lake :      235.9  hours   (9.828 days)

 Removal In Wastewater Treatment:
    Total removal:              93.72  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.91  percent
    Total to Air:                0.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0368          2.18         1000       
   Water     2.3             900          1000       
   Soil      30.3            1.8e+003     1000       
   Sediment  67.4            8.1e+003     0          
     Persistence Time: 2.87e+003 hr

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