ChemSpider 2D Image | 4-Chlorobenzyl 1-hydroxy-2-naphthoate | C18H13ClO3

4-Chlorobenzyl 1-hydroxy-2-naphthoate

  • Molecular FormulaC18H13ClO3
  • Average mass312.747 Da
  • Monoisotopic mass312.055328 Da
  • ChemSpider ID832000

More details:

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

1-Hydroxy-2-naphtoate de 4-chlorobenzyle [French] [ACD/IUPAC Name]
2-Naphthalenecarboxylic acid, 1-hydroxy-, (4-chlorophenyl)methyl ester [ACD/Index Name]
4-Chlorbenzyl-1-hydroxy-2-naphthoat [German] [ACD/IUPAC Name]
4-Chlorobenzyl 1-hydroxy-2-naphthoate [ACD/IUPAC Name]
(4-chlorophenyl)methyl 1-hydroxynaphthalene-2-carboxylate
1-Hydroxy-naphthalene-2-carboxylic acid 4-chloro-benzyl ester
672322-58-6 [RN]

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

AK-918/42409849 [DBID]
ZINC00566940 [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: 467.7±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 75.8±3.0 kJ/mol
    Flash Point: 236.6±23.2 °C
    Index of Refraction: 1.673
    Molar Refractivity: 87.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.83
    ACD/LogD (pH 5.5): 5.21
    ACD/BCF (pH 5.5): 5327.08
    ACD/KOC (pH 5.5): 16166.37
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4246.45
    ACD/KOC (pH 7.4): 12886.91
    Polar Surface Area: 47 Å2
    Polarizability: 34.5±0.5 10-24cm3
    Surface Tension: 57.0±3.0 dyne/cm
    Molar Volume: 232.5±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) =  6.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  444.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.84E-009  (Modified Grain method)
    Subcooled liquid VP: 1.15E-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):  0.2279
       log Kow used: 6.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-008  atm-m3/mole
   Group Method:   1.69E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  5.128E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.13  (KowWin est)
  Log Kaw used:  -5.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7062
   Biowin2 (Non-Linear Model)     :   0.8235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4980  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2223
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2753
 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):  1.53E-005 Pa (1.15E-007 mm Hg)
  Log Koa (Koawin est  ): 12.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.305 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.876 
       Mackay model           :  0.94 
       Octanol/air (Koa) model:  0.961 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.3329 E-12 cm3/molecule-sec
      Half-Life =     0.458 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.501 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.908 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.466E+004
      Log Koc:  4.976 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.264E-001  L/mol-sec
  Kb Half-Life at pH 8:      63.443  days   
  Kb Half-Life at pH 7:       1.737  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.022 (BCF = 1.051e+004)
       log Kow used: 6.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.893E+004  hours   (1622 days)
    Half-Life from Model Lake : 4.248E+005  hours   (1.77E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              92.64  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.86  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       0.106           11           1000       
   Water     3.31            900          1000       
   Soil      39              1.8e+003     1000       
   Sediment  57.6            8.1e+003     0          
     Persistence Time: 2.89e+003 hr

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