ChemSpider 2D Image | 2-Methyl-1,4-dioxacyclohexadecane-5,16-dione | C15H26O4

2-Methyl-1,4-dioxacyclohexadecane-5,16-dione

  • Molecular FormulaC15H26O4
  • Average mass270.365 Da
  • Monoisotopic mass270.183105 Da
  • ChemSpider ID13194095

More details:

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

1,4-Dioxacyclohexadecane-5,16-dione, 2-methyl- [ACD/Index Name]
279-048-1 [EINECS]
2-Methyl-1,4-dioxacyclohexadecan-5,16-dion [German] [ACD/IUPAC Name]
2-Methyl-1,4-dioxacyclohexadecane-5,16-dione [ACD/IUPAC Name]
2-Méthyl-1,4-dioxacyclohexadécane-5,16-dione [French] [ACD/IUPAC Name]
79064-86-1 [RN]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 466.4±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 237.9±22.4 °C
Index of Refraction: 1.435
Molar Refractivity: 72.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.82
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.66
ACD/KOC (pH 5.5): 1418.61
ACD/LogD (pH 7.4): 3.26
ACD/BCF (pH 7.4): 177.66
ACD/KOC (pH 7.4): 1418.61
Polar Surface Area: 53 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 29.6±3.0 dyne/cm
Molar Volume: 278.9±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  70.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.77E-007  (Modified Grain method)
    Subcooled liquid VP: 1.53E-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):  1.987
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  220.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-006  atm-m3/mole
   Group Method:   2.50E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.033E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -3.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9672
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8821  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9156  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8251
   Biowin6 (MITI Non-Linear Model):   0.8913
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1805
 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):  0.000204 Pa (1.53E-006 mm Hg)
  Log Koa (Koawin est  ): 8.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0147 
       Octanol/air (Koa) model:  8.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.347 
       Mackay model           :  0.541 
       Octanol/air (Koa) model:  0.00666 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.8400 E-12 cm3/molecule-sec
      Half-Life =     0.600 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.195 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.444 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  772
      Log Koc:  2.888 

 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 = 2.872 (BCF = 744.5)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       3852  hours   (160.5 days)
    Half-Life from Model Lake : 4.217E+004  hours   (1757 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.56  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       0.74            14.4         1000       
   Water     18.9            360          1000       
   Soil      70.5            720          1000       
   Sediment  9.86            3.24e+003    0          
     Persistence Time: 593 hr

Click to predict properties on the Chemicalize site


Advertisement