ChemSpider 2D Image | (RS)-12-Methyl-13-tridecanolide | C14H26O2

(RS)-12-Methyl-13-tridecanolide

  • Molecular FormulaC14H26O2
  • Average mass226.355 Da
  • Monoisotopic mass226.193283 Da
  • ChemSpider ID465738

More details:

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

(RS)-12-Methyl-13-tridecanolide
13-Methyloxacyclotetradecan-2-on [German] [ACD/IUPAC Name]
13-Methyloxacyclotetradecan-2-one [ACD/IUPAC Name]
13-Méthyloxacyclotétradécan-2-one [French] [ACD/IUPAC Name]
57092-32-7 [RN]
Oxacyclotetradecan-2-one, 13-methyl- [ACD/Index Name]
12-Methyl-13-tridecanolide
13-methyl-1-oxacyclotetradecan-2-one
6-Methylheptyl palmitate [ACD/IUPAC Name]
Hexadecanoic acid isooctyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

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

Density: 0.9±0.1 g/cm3
Boiling Point: 326.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.8±3.0 kJ/mol
Flash Point: 134.7±16.4 °C
Index of Refraction: 1.432
Molar Refractivity: 66.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 4.81
ACD/LogD (pH 5.5): 4.71
ACD/BCF (pH 5.5): 2229.52
ACD/KOC (pH 5.5): 8674.53
ACD/LogD (pH 7.4): 4.71
ACD/BCF (pH 7.4): 2229.52
ACD/KOC (pH 7.4): 8674.53
Polar Surface Area: 26 Å2
Polarizability: 26.3±0.5 10-24cm3
Surface Tension: 27.3±3.0 dyne/cm
Molar Volume: 255.9±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) =  5.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  17.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000152  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.5366
       log Kow used: 5.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  49.067 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.74E-003  atm-m3/mole
   Group Method:   6.89E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.437E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.59  (KowWin est)
  Log Kaw used:  -1.148  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.738
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8140
   Biowin2 (Non-Linear Model)     :   0.9796
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8391  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7501  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6123
   Biowin6 (MITI Non-Linear Model):   0.7168
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3523
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 6.738
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  1.34E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.000107 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.0140 E-12 cm3/molecule-sec
      Half-Life =     0.594 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.125 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2854
      Log Koc:  3.455 

 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 = 3.604 (BCF = 4016)
       log Kow used: 5.59 (estimated)

 Volatilization from Water:
    Henry LC:  0.000689 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      2.814  hours
    Half-Life from Model Lake :      156.9  hours   (6.535 days)

 Removal In Wastewater Treatment:
    Total removal:              89.65  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    87.50  percent
    Total to Air:                1.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.1             14.3         1000       
   Water     9.68            360          1000       
   Soil      52.9            720          1000       
   Sediment  36.3            3.24e+003    0          
     Persistence Time: 656 hr

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