ChemSpider 2D Image | (7Z,11Z)-7,11-Hexadecadien-1-yl acetate | C18H32O2

(7Z,11Z)-7,11-Hexadecadien-1-yl acetate

  • Molecular FormulaC18H32O2
  • Average mass280.445 Da
  • Monoisotopic mass280.240234 Da
  • ChemSpider ID4515633
  • Double-bond stereo - Double-bond stereo

More details:

Featured data source

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

(7Z,11Z)-7,11-Hexadecadien-1-yl acetate [ACD/IUPAC Name]
(7Z,11Z)-7,11-Hexadecadien-1-yl-acetat [German] [ACD/IUPAC Name]
(7Z,11Z)-Hexadeca-7,11-dien-1-yl acetate
257-737-8 [EINECS]
52207-99-5 [RN]
7,11-Hexadecadien-1-ol, acetate, (7Z,11Z)- [ACD/Index Name]
Acétate de (7Z,11Z)-7,11-hexadécadién-1-yle [French] [ACD/IUPAC Name]
(7Z,11Z)-7,11-Hexadecadienyl acetate
(7Z,11Z)-Hexadecadien-1-yl acetate

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

AI3-36282 [DBID]
AI3-36288 [DBID]
BRN 1911945 [DBID]
BRN 1911946 [DBID]
Caswell No. 471AAA [DBID]
EPA Pesticide Chemical Code 114101 [DBID]
EPA Pesticide Chemical Code 114102 [DBID]
EPA Pesticide Chemical Code 114103 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 365.7±21.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 102.1±20.4 °C
Index of Refraction: 1.464
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 6.99
ACD/LogD (pH 5.5): 6.28
ACD/BCF (pH 5.5): 34777.31
ACD/KOC (pH 5.5): 61978.84
ACD/LogD (pH 7.4): 6.28
ACD/BCF (pH 7.4): 34777.31
ACD/KOC (pH 7.4): 61978.84
Polar Surface Area: 26 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 31.2±3.0 dyne/cm
Molar Volume: 316.4±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) =  7.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  60.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000178  (Modified Grain method)
    MP  (exp database):  < 25 deg C
    BP  (exp database):  172.5 @ 3 mm Hg deg C
    VP  (exp database):  8.25E-05 mm Hg at 0 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.009115
       log Kow used: 7.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.018394 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.51E-003  atm-m3/mole
   Group Method:   1.38E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.206E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.31  (KowWin est)
  Log Kaw used:  -0.410  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.720
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8966
   Biowin2 (Non-Linear Model)     :   0.9930
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0180  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9411  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7907
   Biowin6 (MITI Non-Linear Model):   0.8523
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5229
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 7.720
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  1.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.00103 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 127.6569 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 142.8569 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.005 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    0.898 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    26.000000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    40.000000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =     0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.232E+004
      Log Koc:  4.509 

 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 = 2.886 (BCF = 768.9)
       log Kow used: 7.31 (estimated)

 Volatilization from Water:
    Henry LC:  0.00138 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.419  hours
    Half-Life from Model Lake :      166.8  hours   (6.951 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.12  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0281          0.693        1000       
   Water     3.96            360          1000       
   Soil      28.9            720          1000       
   Sediment  67.1            3.24e+003    0          
     Persistence Time: 1.2e+003 hr


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