ChemSpider 2D Image | 2-Naphthyl 4-methylbenzoate | C18H14O2

2-Naphthyl 4-methylbenzoate

  • Molecular FormulaC18H14O2
  • Average mass262.303 Da
  • Monoisotopic mass262.099365 Da
  • ChemSpider ID463884

More details:

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

2-Naphthyl 4-methylbenzoate [ACD/IUPAC Name]
2-Naphthyl-4-methylbenzoat [German] [ACD/IUPAC Name]
4-Méthylbenzoate de 2-naphtyle [French] [ACD/IUPAC Name]
Benzoic acid, 4-methyl-, 2-naphthalenyl ester [ACD/Index Name]
p-Toluic acid, 2-naphthyl ester
84647-13-2 [RN]
AC1LBAZR
AGN-PC-0JSGJX
CTK3D0060
naphthalen-2-yl 4-methylbenzoate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AN-652/11903675 [DBID]
ZINC00362158 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 437.5±24.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.4±3.0 kJ/mol
Flash Point: 185.1±20.3 °C
Index of Refraction: 1.641
Molar Refractivity: 80.6±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.28
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4108.09
ACD/KOC (pH 5.5): 13434.99
ACD/LogD (pH 7.4): 5.06
ACD/BCF (pH 7.4): 4108.09
ACD/KOC (pH 7.4): 13434.99
Polar Surface Area: 26 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 223.2±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) =  4.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  390.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-006  (Modified Grain method)
    Subcooled liquid VP: 1.38E-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):  1.711
       log Kow used: 4.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.44985 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.38E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.239E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.77  (KowWin est)
  Log Kaw used:  -4.249  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.019
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8515
   Biowin2 (Non-Linear Model)     :   0.9809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6849  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6297  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4074
   Biowin6 (MITI Non-Linear Model):   0.2745
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4136
 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):  0.00184 Pa (1.38E-005 mm Hg)
  Log Koa (Koawin est  ): 9.019
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00163 
       Octanol/air (Koa) model:  0.000256 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0556 
       Mackay model           :  0.115 
       Octanol/air (Koa) model:  0.0201 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0531 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.744 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0855 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.041E+004
      Log Koc:  4.483 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.073E-001  L/mol-sec
  Kb Half-Life at pH 8:      38.689  days   
  Kb Half-Life at pH 7:       1.059  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.972 (BCF = 936.5)
       log Kow used: 4.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      688.8  hours   (28.7 days)
    Half-Life from Model Lake :       7650  hours   (318.7 days)

 Removal In Wastewater Treatment:
    Total removal:              69.11  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    68.47  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.292           9.49         1000       
   Water     13.3            900          1000       
   Soil      68.2            1.8e+003     1000       
   Sediment  18.3            8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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