ChemSpider 2D Image | (10Z)-12-Heptanoyloxacyclododec-10-en-2-one | C18H30O3

(10Z)-12-Heptanoyloxacyclododec-10-en-2-one

  • Molecular FormulaC18H30O3
  • Average mass294.429 Da
  • Monoisotopic mass294.219482 Da
  • ChemSpider ID4947881

  • Double-bond stereo - Double-bond stereo

More details:

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

(10Z)-12-Heptanoyloxacyclododec-10-en-2-on [German] [ACD/IUPAC Name]
(10Z)-12-Heptanoyloxacyclododec-10-en-2-one [ACD/IUPAC Name]
(10Z)-12-Heptanoyloxacyclododéc-10-én-2-one [French] [ACD/IUPAC Name]
Oxacyclododec-10-en-2-one, 12-(1-oxoheptyl)-, (10Z)- [ACD/Index Name]
(10Z)-12-HEPTANOYL-1-OXACYCLODODEC-10-EN-2-ONE
114416-54-5 [RN]
12-Keto-9(2)-octadecen-11-olide
12-Koo
Oxacyclododec-10-en-2-one,12-(1-oxoheptyl)-, (10Z)-

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

Density: 1.0±0.1 g/cm3
Boiling Point: 446.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.5±3.0 kJ/mol
Flash Point: 194.7±28.8 °C
Index of Refraction: 1.461
Molar Refractivity: 84.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.85
ACD/LogD (pH 5.5): 5.10
ACD/BCF (pH 5.5): 4406.92
ACD/KOC (pH 5.5): 14127.50
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4406.92
ACD/KOC (pH 7.4): 14127.50
Polar Surface Area: 43 Å2
Polarizability: 33.5±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 307.5±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) =  4.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.15E-007  (Modified Grain method)
    Subcooled liquid VP: 3.41E-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):  1.205
       log Kow used: 4.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8978 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.29E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.334E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.73  (KowWin est)
  Log Kaw used:  -3.278  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.008
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8968
   Biowin2 (Non-Linear Model)     :   0.9866
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8987  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7081
   Biowin6 (MITI Non-Linear Model):   0.7418
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5990
 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):  0.000455 Pa (3.41E-006 mm Hg)
  Log Koa (Koawin est  ): 8.008
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0066 
       Octanol/air (Koa) model:  2.5E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.192 
       Mackay model           :  0.345 
       Octanol/air (Koa) model:  0.002 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7824 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.672 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 0.269 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3234
      Log Koc:  3.510 

 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 = 2.943 (BCF = 877.2)
       log Kow used: 4.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.29E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.63  hours   (3.318 days)
    Half-Life from Model Lake :       1013  hours   (42.19 days)

 Removal In Wastewater Treatment:
    Total removal:              67.46  percent
    Total biodegradation:        0.60  percent
    Total sludge adsorption:    66.64  percent
    Total to Air:                0.21  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0913          0.974        1000       
   Water     20.1            360          1000       
   Soil      67.1            720          1000       
   Sediment  12.8            3.24e+003    0          
     Persistence Time: 520 hr

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