ChemSpider 2D Image | Tetradecyl pivalate | C19H38O2

Tetradecyl pivalate

  • Molecular FormulaC19H38O2
  • Average mass298.504 Da
  • Monoisotopic mass298.287170 Da
  • ChemSpider ID475459

More details:

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

144610-93-5 [RN]
MYRISTYL NEOPENTANOATE
Pivalate de tétradécyle [French] [ACD/IUPAC Name]
Propanoic acid, 2,2-dimethyl-, tetradecyl ester [ACD/Index Name]
Tetradecyl pivalate [ACD/IUPAC Name]
Tetradecylpivalat [German] [ACD/IUPAC Name]
2,2-dimethylpropanoic acid tetradecyl ester
2,2-dimethylpropionic acid myristyl ester
2,2-Dimethylpropionic acid, tetradecyl ester
Propanoic acid,2,2-dimethyl-, tetradecyl ester
More...

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

VB73L6241E [DBID]
UNII:VB73L6241E [DBID]
UNII-VB73L6241E [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 332.3±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.5±3.0 kJ/mol
Flash Point: 162.1±10.3 °C
Index of Refraction: 1.444
Molar Refractivity: 91.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 15
#Rule of 5 Violations: 1
ACD/LogP: 8.31
ACD/LogD (pH 5.5): 8.26
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 744563.94
ACD/LogD (pH 7.4): 8.26
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 744563.94
Polar Surface Area: 26 Å2
Polarizability: 36.4±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 345.7±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) =  8.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  79.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.08E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000266 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):  0.001458
       log Kow used: 8.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.63E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.177E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.12  (KowWin est)
  Log Kaw used:  -0.176  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.296
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7041
   Biowin2 (Non-Linear Model)     :   0.9512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7659  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7616  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8795
   Biowin6 (MITI Non-Linear Model):   0.9179
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3756
 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):  0.0355 Pa (0.000266 mm Hg)
  Log Koa (Koawin est  ): 8.296
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.46E-005 
       Octanol/air (Koa) model:  4.85E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00305 
       Mackay model           :  0.00672 
       Octanol/air (Koa) model:  0.00387 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.1996 E-12 cm3/molecule-sec
      Half-Life =     0.557 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.685 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00488 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.186E+004
      Log Koc:  4.622 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.209E-003  L/mol-sec
  Kb Half-Life at pH 8:       9.945  years  
  Kb Half-Life at pH 7:      99.447  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.776 (BCF = 59.72)
       log Kow used: 8.12 (estimated)

 Volatilization from Water:
    Henry LC:  0.0163 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.825  hours
    Half-Life from Model Lake :      164.8  hours   (6.866 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.437           13.4         1000       
   Water     3.76            360          1000       
   Soil      28              720          1000       
   Sediment  67.8            3.24e+003    0          
     Persistence Time: 1.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement