ChemSpider 2D Image | MFCD00154552 | C17H28O4

MFCD00154552

  • Molecular FormulaC17H28O4
  • Average mass296.402 Da
  • Monoisotopic mass296.198761 Da
  • ChemSpider ID2527728

More details:






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

(2,14-Dioxocyclotétradécyl)acétate de méthyle [French] [ACD/IUPAC Name]
(2,14-Dioxocyclotetradecyl)acetic acid methyl ester
17874-89-4 [RN]
Cyclotetradecaneacetic acid, 2,14-dioxo-, methyl ester [ACD/Index Name]
Methyl (2,14-dioxocyclotetradecyl)acetate [ACD/IUPAC Name]
METHYL 2-(1,3-DIOXO-2-CYCLOTETRADECYL)ACETATE
Methyl-(2,14-dioxocyclotetradecyl)acetat [German] [ACD/IUPAC Name]
MFCD00154552
https://mcule.com/MCULE-6079277741

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

Density: 1.0±0.1 g/cm3
Boiling Point: 432.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 188.7±20.4 °C
Index of Refraction: 1.451
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.66
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 284.02
ACD/KOC (pH 5.5): 1984.69
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 280.15
ACD/KOC (pH 7.4): 1957.64
Polar Surface Area: 60 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 32.8±3.0 dyne/cm
Molar Volume: 298.9±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) =  4.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.68E-007  (Modified Grain method)
    Subcooled liquid VP: 6.31E-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):  2.645
       log Kow used: 4.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2422.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.95E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.901E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.32  (KowWin est)
  Log Kaw used:  -7.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7943
   Biowin2 (Non-Linear Model)     :   0.8780
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6394  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6046  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6888
   Biowin6 (MITI Non-Linear Model):   0.7316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1101
 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):  0.000841 Pa (6.31E-006 mm Hg)
  Log Koa (Koawin est  ): 11.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.944 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2644 E-12 cm3/molecule-sec
      Half-Life =     0.460 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.517 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.9
      Log Koc:  2.214 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.784E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.231  years  
  Kb Half-Life at pH 7:      12.311  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.625 (BCF = 421.6)
       log Kow used: 4.32 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.694E+006  hours   (7.059E+004 days)
    Half-Life from Model Lake : 1.848E+007  hours   (7.701E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              46.35  percent
    Total biodegradation:        0.45  percent
    Total sludge adsorption:    45.90  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00474         11           1000       
   Water     10.5            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  5.21            8.1e+003     0          
     Persistence Time: 1.93e+003 hr




                    

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