ChemSpider 2D Image | (13Z)-11-Hexyloxacyclopentadeca-4,8,13-trien-2-one | C20H32O2

(13Z)-11-Hexyloxacyclopentadeca-4,8,13-trien-2-one

  • Molecular FormulaC20H32O2
  • Average mass304.467 Da
  • Monoisotopic mass304.240234 Da
  • ChemSpider ID4944313

  • Double-bond stereo - Double-bond stereo

More details:

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

(13Z)-11-Hexyloxacyclopentadeca-4,8,13-trien-2-on [German] [ACD/IUPAC Name]
(13Z)-11-Hexyloxacyclopentadeca-4,8,13-trien-2-one [ACD/IUPAC Name]
(13Z)-11-Hexyloxacyclopentadéca-4,8,13-trién-2-one [French] [ACD/IUPAC Name]
Oxacyclopentadeca-4,8,13-trien-2-one, 11-hexyl-, (13Z)- [ACD/Index Name]
(4Z,8Z,13Z)-11-HEXYL-1-OXACYCLOPENTADECA-4,8,13-TRIEN-2-ONE
107580-81-4 [RN]
2(5H)-Furanone,4-(7,10-hexadecadienyl)-5-hydroxy-, (Z,Z)- (9CI)
2(5H)-Furanone,4-(7,10-hexadecadienyl)-5-hydroxy-,(Z,Z)-(9ci)
3-(7,10)Hexadecadienyl-4-hydroxy-2-butenolide
3-Hdhb

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

Density: 0.9±0.1 g/cm3
Boiling Point: 446.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.4±3.0 kJ/mol
Flash Point: 188.8±26.1 °C
Index of Refraction: 1.464
Molar Refractivity: 93.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 6.91
ACD/LogD (pH 5.5): 6.90
ACD/BCF (pH 5.5): 104066.99
ACD/KOC (pH 5.5): 135822.36
ACD/LogD (pH 7.4): 6.90
ACD/BCF (pH 7.4): 104066.99
ACD/KOC (pH 7.4): 135822.36
Polar Surface Area: 26 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 337.1±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.97E-007  (Modified Grain method)
    Subcooled liquid VP: 2.33E-006 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):  0.07267
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.039903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.50E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.843E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -0.576  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.666
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8852
   Biowin2 (Non-Linear Model)     :   0.9901
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9649  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9065  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5655
   Biowin6 (MITI Non-Linear Model):   0.4526
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3812
 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):  0.000311 Pa (2.33E-006 mm Hg)
  Log Koa (Koawin est  ): 6.666
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00966 
       Octanol/air (Koa) model:  1.14E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.259 
       Mackay model           :  0.436 
       Octanol/air (Koa) model:  9.1E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 186.1576 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    60.000000 E-17 cm3/molecule-sec
      Half-Life =     0.019 Days (at 7E11 mol/cm3)
      Half-Life =     27.504 Min
   Fraction sorbed to airborne particulates (phi): 0.347 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.177E+005
      Log Koc:  5.071 

 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 = 3.990 (BCF = 9772)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  0.0065 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.938  hours
    Half-Life from Model Lake :      167.5  hours   (6.977 days)

 Removal In Wastewater Treatment:
    Total removal:              93.16  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    88.83  percent
    Total to Air:                3.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0236          0.344        1000       
   Water     6.4             360          1000       
   Soil      41.1            720          1000       
   Sediment  52.5            3.24e+003    0          
     Persistence Time: 845 hr

Click to predict properties on the Chemicalize site


Advertisement