ChemSpider 2D Image | 2-Naphthyl trichloroacetate | C12H7Cl3O2

2-Naphthyl trichloroacetate

  • Molecular FormulaC12H7Cl3O2
  • Average mass289.542 Da
  • Monoisotopic mass287.951172 Da
  • ChemSpider ID463842

More details:

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

2-Naphthyl trichloroacetate [ACD/IUPAC Name]
2-Naphthyl-trichloracetat [German] [ACD/IUPAC Name]
Acetic acid, 2,2,2-trichloro-, 2-naphthalenyl ester [ACD/Index Name]
Trichloroacétate de 2-naphtyle [French] [ACD/IUPAC Name]
1871-41-6 [RN]
Trichloroacetic acid, 2-naphthyl ester

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

Density: 1.5±0.1 g/cm3
Boiling Point: 348.8±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.3±3.0 kJ/mol
Flash Point: 140.2±25.5 °C
Index of Refraction: 1.635
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.72
ACD/LogD (pH 5.5): 4.69
ACD/BCF (pH 5.5): 2148.20
ACD/KOC (pH 5.5): 8446.85
ACD/LogD (pH 7.4): 4.69
ACD/BCF (pH 7.4): 2148.20
ACD/KOC (pH 7.4): 8446.85
Polar Surface Area: 26 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 195.4±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  350.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000129 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):  4.267
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5266 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.545E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -4.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.066
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2658
   Biowin2 (Non-Linear Model)     :   0.0133
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9679  (months      )
   Biowin4 (Primary Survey Model) :   3.2037  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3229
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0383
 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):  0.0172 Pa (0.000129 mm Hg)
  Log Koa (Koawin est  ): 9.066
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000174 
       Octanol/air (Koa) model:  0.000286 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00626 
       Mackay model           :  0.0138 
       Octanol/air (Koa) model:  0.0223 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2769 E-12 cm3/molecule-sec
      Half-Life =     0.480 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.762 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.01 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3547
      Log Koc:  3.550 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.698E+004  L/mol-sec
  Kb Half-Life at pH 8:      40.822  seconds
  Kb Half-Life at pH 7:       6.804  minutes

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.473 (BCF = 297.5)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3598  hours   (149.9 days)
    Half-Life from Model Lake :  3.94E+004  hours   (1642 days)

 Removal In Wastewater Treatment:
    Total removal:              35.84  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.226           11.5         1000       
   Water     12.3            1.44e+003    1000       
   Soil      82.6            2.88e+003    1000       
   Sediment  4.93            1.3e+004     0          
     Persistence Time: 1.84e+003 hr

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