ChemSpider 2D Image | Naphthol AS-D Chloroacetate | C20H16ClNO3

Naphthol AS-D Chloroacetate

  • Molecular FormulaC20H16ClNO3
  • Average mass353.799 Da
  • Monoisotopic mass353.081879 Da
  • ChemSpider ID140845

More details:

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

205-594-7 [EINECS]
252-463-5 [EINECS]
3-[(2-Methylphenyl)carbamoyl]-2-naphthyl chloroacetate [ACD/IUPAC Name]
3-[(2-Methylphenyl)carbamoyl]-2-naphthyl-chloracetat [German] [ACD/IUPAC Name]
3-[[(2-Methylphenyl)amino]carbonyl]-2-naphthalenyl 2-chloroacetate
35245-26-2 [RN]
3-Hydroxy-2-naphthoic-o-toluidide chloroacetate
Acetic acid, 2-chloro-, 3-[[(2-methylphenyl)amino]carbonyl]-2-naphthalenyl ester [ACD/Index Name]
Chloroacétate de 3-[(2-méthylphényl)carbamoyl]-2-naphtyle [French] [ACD/IUPAC Name]
MFCD00042714 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

911_SIGMA [DBID]
CCRIS 4693 [DBID]
N0758_SIGMA [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: 460.3±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 72.1±3.0 kJ/mol
    Flash Point: 232.2±25.9 °C
    Index of Refraction: 1.667
    Molar Refractivity: 99.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 614.35
    ACD/KOC (pH 5.5): 3447.86
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 614.36
    ACD/KOC (pH 7.4): 3447.90
    Polar Surface Area: 55 Å2
    Polarizability: 39.5±0.5 10-24cm3
    Surface Tension: 54.8±3.0 dyne/cm
    Molar Volume: 267.7±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-011  (Modified Grain method)
    Subcooled liquid VP: 2.42E-009 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):  3.983
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.12887 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.58E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.671E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -10.642  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.352
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9067
   Biowin2 (Non-Linear Model)     :   0.9701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2553  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6025  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3041
   Biowin6 (MITI Non-Linear Model):   0.0449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8747
 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):  3.23E-007 Pa (2.42E-009 mm Hg)
  Log Koa (Koawin est  ): 14.352
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.3 
       Octanol/air (Koa) model:  55.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.1203 E-12 cm3/molecule-sec
      Half-Life =     0.394 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.733 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5761
      Log Koc:  3.760 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.565E+001  L/mol-sec
  Kb Half-Life at pH 8:       2.013  hours  
  Kb Half-Life at pH 7:      20.128  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.157 (BCF = 143.6)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  5.58E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.974E+009  hours   (8.223E+007 days)
    Half-Life from Model Lake : 2.153E+010  hours   (8.971E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              18.76  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.53  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       0.00229         9.47         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.35            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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