ChemSpider 2D Image | Methyl 3-[(2-naphthyloxy)methyl]benzoate | C19H16O3

Methyl 3-[(2-naphthyloxy)methyl]benzoate

  • Molecular FormulaC19H16O3
  • Average mass292.328 Da
  • Monoisotopic mass292.109955 Da
  • ChemSpider ID513727

More details:

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

3-[(2-Naphtyloxy)méthyl]benzoate de méthyle [French] [ACD/IUPAC Name]
438464-66-5 [RN]
Benzoic acid, 3-[(2-naphthalenyloxy)methyl]-, methyl ester [ACD/Index Name]
Methyl 3-[(2-naphthyloxy)methyl]benzoate [ACD/IUPAC Name]
methyl 3-[(naphthalen-2-yloxy)methyl]benzoate
Methyl-3-[(2-naphthyloxy)methyl]benzoat [German] [ACD/IUPAC Name]
3-(Naphthalen-2-yloxymethyl)-benzoic acid methyl e
3-(Naphthalen-2-yloxymethyl)-benzoic acid methyl ester
3-(NAPHTHALEN-2-YLOXYMETHYL)-BENZOIC ACID METHYLESTER
AC1LBY0R
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/14002577 [DBID]
ZINC00484222 [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: 460.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.2±3.0 kJ/mol
Flash Point: 197.8±18.6 °C
Index of Refraction: 1.625
Molar Refractivity: 87.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 5.00
ACD/LogD (pH 5.5): 5.07
ACD/BCF (pH 5.5): 4192.65
ACD/KOC (pH 5.5): 13632.35
ACD/LogD (pH 7.4): 5.07
ACD/BCF (pH 7.4): 4192.65
ACD/KOC (pH 7.4): 13632.35
Polar Surface Area: 36 Å2
Polarizability: 34.5±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 246.1±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-007  (Modified Grain method)
    Subcooled liquid VP: 3.67E-006 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):  1.098
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22966 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-008  atm-m3/mole
   Group Method:   1.31E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.166E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -6.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9145
   Biowin2 (Non-Linear Model)     :   0.9944
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6352  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7320  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4165
   Biowin6 (MITI Non-Linear Model):   0.2832
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0493
 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):  0.000489 Pa (3.67E-006 mm Hg)
  Log Koa (Koawin est  ): 10.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00613 
       Octanol/air (Koa) model:  0.0229 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.181 
       Mackay model           :  0.329 
       Octanol/air (Koa) model:  0.646 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.9866 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.620 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.255 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.465E+004
      Log Koc:  4.392 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.343E-002  L/mol-sec
  Kb Half-Life at pH 8:     150.135  days   
  Kb Half-Life at pH 7:       4.110  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.991 (BCF = 978.4)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 7.642E+004  hours   (3184 days)
    Half-Life from Model Lake : 8.338E+005  hours   (3.474E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0313          1.24         1000       
   Water     12.1            900          1000       
   Soil      70.4            1.8e+003     1000       
   Sediment  17.5            8.1e+003     0          
     Persistence Time: 1.47e+003 hr

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