ChemSpider 2D Image | Methyl 2-({4-[(2-naphthyloxy)methyl]benzoyl}amino)benzoate | C26H21NO4

Methyl 2-({4-[(2-naphthyloxy)methyl]benzoyl}amino)benzoate

  • Molecular FormulaC26H21NO4
  • Average mass411.449 Da
  • Monoisotopic mass411.147064 Da
  • ChemSpider ID1620094

More details:

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

2-({4-[(2-Naphtyloxy)méthyl]benzoyl}amino)benzoate de méthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[4-[(2-naphthalenyloxy)methyl]benzoyl]amino]-, methyl ester [ACD/Index Name]
Methyl 2-({4-[(2-naphthyloxy)methyl]benzoyl}amino)benzoate [ACD/IUPAC Name]
Methyl-2-({4-[(2-naphthyloxy)methyl]benzoyl}amino)benzoat [German] [ACD/IUPAC Name]
174568-26-4 [RN]
2-[4-(Naphthalen-2-yloxymethyl)-benzoylamino]-benzoic acid methyl ester
AC1M2BKL
AGN-PC-0KCYB7
AKOS003794975
MCULE-6430100829
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15253477 [DBID]
ZINC02753086 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 545.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.5±3.0 kJ/mol
    Flash Point: 284.0±27.3 °C
    Index of Refraction: 1.671
    Molar Refractivity: 121.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.52
    ACD/LogD (pH 5.5): 5.88
    ACD/BCF (pH 5.5): 17296.89
    ACD/KOC (pH 5.5): 37594.50
    ACD/LogD (pH 7.4): 5.88
    ACD/BCF (pH 7.4): 17296.81
    ACD/KOC (pH 7.4): 37594.33
    Polar Surface Area: 65 Å2
    Polarizability: 48.2±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 325.0±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  606.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-013  (Modified Grain method)
    Subcooled liquid VP: 4.97E-011 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):  0.01105
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.003685 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.67E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.124E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -12.824  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0679
   Biowin2 (Non-Linear Model)     :   0.9979
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3178  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7656  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2216
   Biowin6 (MITI Non-Linear Model):   0.0474
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9003
 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):  6.63E-009 Pa (4.97E-011 mm Hg)
  Log Koa (Koawin est  ): 19.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  453 
       Octanol/air (Koa) model:  3.19E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.3209 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.522E+004
      Log Koc:  4.742 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.143 (BCF = 1.391e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  3.67E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.236E+011  hours   (1.348E+010 days)
    Half-Life from Model Lake :  3.53E+012  hours   (1.471E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.000432        1.2          1000       
   Water     2.54            900          1000       
   Soil      44.7            1.8e+003     1000       
   Sediment  52.8            8.1e+003     0          
     Persistence Time: 3.63e+003 hr

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