ChemSpider 2D Image | 4-[(2-Naphthyloxy)methyl]benzoic acid | C18H14O3

4-[(2-Naphthyloxy)methyl]benzoic acid

  • Molecular FormulaC18H14O3
  • Average mass278.302 Da
  • Monoisotopic mass278.094299 Da
  • ChemSpider ID780802

More details:

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

4-[(2-Naphthyloxy)methyl]benzoesäure [German] [ACD/IUPAC Name]
4-[(2-Naphthyloxy)methyl]benzoic acid [ACD/IUPAC Name]
Acide 4-[(2-naphtyloxy)méthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(2-naphthalenyloxy)methyl]- [ACD/Index Name]
149288-37-9 [RN]
4-(Naphthalen-2-yloxymethyl)-benzoic acid
4-(Naphthalen-2-yloxymethyl)benzoic Acid
4-[(naphthalen-2-yloxy)methyl]benzoic acid

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

Density: 1.3±0.1 g/cm3
Boiling Point: 492.8±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 80.0±3.0 kJ/mol
Flash Point: 184.4±17.5 °C
Index of Refraction: 1.667
Molar Refractivity: 82.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 3.69
ACD/BCF (pH 5.5): 180.06
ACD/KOC (pH 5.5): 595.68
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 5.13
ACD/KOC (pH 7.4): 16.97
Polar Surface Area: 47 Å2
Polarizability: 32.6±0.5 10-24cm3
Surface Tension: 55.3±3.0 dyne/cm
Molar Volume: 220.8±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-008  (Modified Grain method)
    Subcooled liquid VP: 5.62E-007 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):  1.207
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10405 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-011  atm-m3/mole
   Group Method:   3.30E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.065E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -8.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.525
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9238
   Biowin2 (Non-Linear Model)     :   0.9765
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6139  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5311  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4911
   Biowin6 (MITI Non-Linear Model):   0.3672
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2226
 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):  7.49E-005 Pa (5.62E-007 mm Hg)
  Log Koa (Koawin est  ): 13.525
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.04 
       Octanol/air (Koa) model:  8.22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.591 
       Mackay model           :  0.762 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.0114 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.617 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.677 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4607
      Log Koc:  3.663 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-011 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  2.96E+007  hours   (1.233E+006 days)
    Half-Life from Model Lake : 3.229E+008  hours   (1.345E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.36  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       0.000609        1.23         1000       
   Water     8.92            900          1000       
   Soil      76.7            1.8e+003     1000       
   Sediment  14.4            8.1e+003     0          
     Persistence Time: 2.12e+003 hr

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