ChemSpider 2D Image | MFCD00096081 | C12H8Cl3NO

MFCD00096081

  • Molecular FormulaC12H8Cl3NO
  • Average mass288.557 Da
  • Monoisotopic mass286.967133 Da
  • ChemSpider ID463432

More details:

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

2,2,2-Trichlor-N-(1-naphthyl)acetamid [German] [ACD/IUPAC Name]
2,2,2-Trichloro-N-(1-naphthyl)acetamide [ACD/IUPAC Name]
2,2,2-Trichloro-N-(1-naphtyl)acétamide [French] [ACD/IUPAC Name]
3733-06-0 [RN]
Acetamide, 2,2,2-trichloro-N-1-naphthalenyl- [ACD/Index Name]
MFCD00096081
N-(1-NAPHTHYL)-2,2,2-TRICHLOROACETAMIDE
2,2,2-Trichloro-N-(naphthalen-1-yl)acetamide
2,2,2-trichloro-N-naphthylacetamide
56966-52-0 [RN]
More...

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

Density: 1.5±0.1 g/cm3
Boiling Point: 428.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.3±3.0 kJ/mol
Flash Point: 212.8±28.7 °C
Index of Refraction: 1.689
Molar Refractivity: 72.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.28
ACD/BCF (pH 5.5): 1058.43
ACD/KOC (pH 5.5): 5089.23
ACD/LogD (pH 7.4): 4.28
ACD/BCF (pH 7.4): 1057.69
ACD/KOC (pH 7.4): 5085.69
Polar Surface Area: 29 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 57.4±3.0 dyne/cm
Molar Volume: 190.8±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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.03E-008  (Modified Grain method)
    Subcooled liquid VP: 2.62E-006 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):  3.242
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2041 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.63E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.404E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -8.969  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.239
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3022
   Biowin2 (Non-Linear Model)     :   0.0034
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7756  (months      )
   Biowin4 (Primary Survey Model) :   3.1816  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1087
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7780
 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):  0.000349 Pa (2.62E-006 mm Hg)
  Log Koa (Koawin est  ): 13.239
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00859 
       Octanol/air (Koa) model:  4.26 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.237 
       Mackay model           :  0.407 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.5479 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.933 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.322 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.139E+004
      Log Koc:  4.057 

 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 = 2.586 (BCF = 385.7)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  2.63E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.782E+007  hours   (1.576E+006 days)
    Half-Life from Model Lake : 4.125E+008  hours   (1.719E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       0.000167        1.87         1000       
   Water     8.12            1.44e+003    1000       
   Soil      87.2            2.88e+003    1000       
   Sediment  4.67            1.3e+004     0          
     Persistence Time: 2.99e+003 hr

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