ChemSpider 2D Image | p-tolyl laurate | C19H30O2

p-tolyl laurate

  • Molecular FormulaC19H30O2
  • Average mass290.440 Da
  • Monoisotopic mass290.224579 Da
  • ChemSpider ID55358

More details:






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

(4-methylphenyl) dodecanoate
10024-57-4 [RN]
233-024-7 [EINECS]
4-methylphenyl dodecanoate
4-Methylphenyl laurate [ACD/IUPAC Name]
4-Methylphenyllaurat [German] [ACD/IUPAC Name]
Dodecanoic acid, 4-methylphenyl ester [ACD/Index Name]
Laurate de 4-méthylphényle [French] [ACD/IUPAC Name]
p-tolyl laurate
Cresyl dodecanoate, p-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W4Z321566M [DBID]
FEMA No. 3076 [DBID]
UNII:W4Z321566M [DBID]
UNII-W4Z321566M [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 381.9±11.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.0±3.0 kJ/mol
Flash Point: 127.5±8.2 °C
Index of Refraction: 1.487
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.33
ACD/LogD (pH 5.5): 7.66
ACD/BCF (pH 5.5): 393630.69
ACD/KOC (pH 5.5): 351995.72
ACD/LogD (pH 7.4): 7.66
ACD/BCF (pH 7.4): 393630.69
ACD/KOC (pH 7.4): 351995.72
Polar Surface Area: 26 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 33.9±3.0 dyne/cm
Molar Volume: 308.4±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) =  7.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  363.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  105.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-005  (Modified Grain method)
    Subcooled liquid VP: 6.29E-005 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):  0.01335
       log Kow used: 7.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0071112 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.949E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.05  (KowWin est)
  Log Kaw used:  -1.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9466
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9210  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8582  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7607
   Biowin6 (MITI Non-Linear Model):   0.8441
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1170
 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):  0.00839 Pa (6.29E-005 mm Hg)
  Log Koa (Koawin est  ): 8.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  5.52E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0128 
       Mackay model           :  0.0278 
       Octanol/air (Koa) model:  0.0044 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.8515 E-12 cm3/molecule-sec
      Half-Life =     0.635 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0203 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.603E+004
      Log Koc:  4.748 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.057E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.993  days   
  Kb Half-Life at pH 7:       1.068  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.244 (BCF = 1754)
       log Kow used: 7.05 (estimated)

 Volatilization from Water:
    Henry LC:  0.00122 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.557  hours
    Half-Life from Model Lake :      170.8  hours   (7.117 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       0.523           15.2         1000       
   Water     4.09            360          1000       
   Soil      29.6            720          1000       
   Sediment  65.8            3.24e+003    0          
     Persistence Time: 1.18e+003 hr




                    

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