Found 1 result

Search term: InChIKey=UQMZQVKOCCCWIL-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | Methyl 4,8,12-trimethyltridecanoate | C17H34O2

Methyl 4,8,12-trimethyltridecanoate

  • Molecular FormulaC17H34O2
  • Average mass270.451 Da
  • Monoisotopic mass270.255890 Da
  • ChemSpider ID486945

More details:






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

4,8,12-Triméthyltridécanoate de méthyle [French] [ACD/IUPAC Name]
Methyl 4,8,12-trimethyltridecanoate [ACD/IUPAC Name]
Methyl-4,8,12-trimethyltridecanoat [German] [ACD/IUPAC Name]
Tridecanoic acid, 4,8,12-trimethyl-, methyl ester [ACD/Index Name]
10339-74-9 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 295.4±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.5±3.0 kJ/mol
Flash Point: 138.4±9.7 °C
Index of Refraction: 1.439
Molar Refractivity: 82.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.06
ACD/LogD (pH 5.5): 6.12
ACD/BCF (pH 5.5): 26227.73
ACD/KOC (pH 5.5): 50644.71
ACD/LogD (pH 7.4): 6.12
ACD/BCF (pH 7.4): 26227.73
ACD/KOC (pH 7.4): 50644.71
Polar Surface Area: 26 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 28.6±3.0 dyne/cm
Molar Volume: 313.8±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) =  7.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  299.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00202  (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.01808
       log Kow used: 7.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058748 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.26E-003  atm-m3/mole
   Group Method:   2.56E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.976E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.03  (KowWin est)
  Log Kaw used:  -0.422  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7930
   Biowin2 (Non-Linear Model)     :   0.9626
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4966
   Biowin6 (MITI Non-Linear Model):   0.5982
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3204
 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):  0.269 Pa (0.00202 mm Hg)
  Log Koa (Koawin est  ): 7.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.11E-005 
       Octanol/air (Koa) model:  6.95E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000402 
       Mackay model           :  0.00089 
       Octanol/air (Koa) model:  0.000556 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.3904 E-12 cm3/molecule-sec
      Half-Life =     0.552 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000646 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.186E+004
      Log Koc:  4.074 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.634E-002  L/mol-sec
  Kb Half-Life at pH 8:     120.916  days   
  Kb Half-Life at pH 7:       3.310  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.272 (BCF = 1869)
       log Kow used: 7.03 (estimated)

 Volatilization from Water:
    Henry LC:  0.0256 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.716  hours
    Half-Life from Model Lake :      156.6  hours   (6.526 days)

 Removal In Wastewater Treatment:
    Total removal:              94.12  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    91.66  percent
    Total to Air:                1.70  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.195           13.2         1000       
   Water     2.1             900          1000       
   Soil      29.8            1.8e+003     1000       
   Sediment  67.9            8.1e+003     0          
     Persistence Time: 2.89e+003 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form