ChemSpider 2D Image | Tetradecyl 2-methylpropanoate | C18H36O2

Tetradecyl 2-methylpropanoate

  • Molecular FormulaC18H36O2
  • Average mass284.477 Da
  • Monoisotopic mass284.271515 Da
  • ChemSpider ID487329

More details:

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

167871-30-9 [RN]
2-Méthylpropanoate de tétradécyle [French] [ACD/IUPAC Name]
Isobutyric acid, tetradecyl ester
Propanoic acid, 2-methyl-, tetradecyl ester [ACD/Index Name]
Tetradecyl 2-methylpropanoate [ACD/IUPAC Name]
Tetradecyl-2-methylpropanoat [German] [ACD/IUPAC Name]
2-?methyl-?Propanoic acid tetradecyl ester
2-Methyl-propanoic acid tetradecylester
CC(C)C(OCCCCCCCCCCCCCC)=O
MFCD30470137
More...

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

Density: 0.9±0.1 g/cm3
Boiling Point: 326.5±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 153.2±8.8 °C
Index of Refraction: 1.442
Molar Refractivity: 87.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 7.96
ACD/LogD (pH 5.5): 7.79
ACD/BCF (pH 5.5): 486976.63
ACD/KOC (pH 5.5): 409911.38
ACD/LogD (pH 7.4): 7.79
ACD/BCF (pH 7.4): 486976.63
ACD/KOC (pH 7.4): 409911.38
Polar Surface Area: 26 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 29.9±3.0 dyne/cm
Molar Volume: 329.5±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) =  7.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000212  (Modified Grain method)
    Subcooled liquid VP: 0.000399 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):  0.004287
       log Kow used: 7.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0063892 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-002  atm-m3/mole
   Group Method:   3.08E-002  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.851E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.67  (KowWin est)
  Log Kaw used:  -0.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8947
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0090  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9353  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8025
   Biowin6 (MITI Non-Linear Model):   0.9090
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6235
 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):  0.0532 Pa (0.000399 mm Hg)
  Log Koa (Koawin est  ): 7.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-005 
       Octanol/air (Koa) model:  2.29E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00203 
       Mackay model           :  0.00449 
       Octanol/air (Koa) model:  0.00183 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.6337 E-12 cm3/molecule-sec
      Half-Life =     0.545 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.537 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00326 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.897E+004
      Log Koc:  4.462 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.652E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.329  years  
  Kb Half-Life at pH 7:      13.292  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.397 (BCF = 249.7)
       log Kow used: 7.67 (estimated)

 Volatilization from Water:
    Henry LC:  0.0308 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.753  hours
    Half-Life from Model Lake :      160.6  hours   (6.69 days)

 Removal In Wastewater Treatment:
    Total removal:              94.07  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.81  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.436           13.1         1000       
   Water     3.82            360          1000       
   Soil      28.3            720          1000       
   Sediment  67.4            3.24e+003    0          
     Persistence Time: 1.22e+003 hr

Click to predict properties on the Chemicalize site


Advertisement