ChemSpider 2D Image | 2,2',4',5'-Tetrachloroacetanilide | C8H5Cl4NO

2,2',4',5'-Tetrachloroacetanilide

  • Molecular FormulaC8H5Cl4NO
  • Average mass272.943 Da
  • Monoisotopic mass270.912537 Da
  • ChemSpider ID29693

More details:

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

2,2',4',5'-Tetrachloroacetanilide
23595-42-8 [RN]
2-Chlor-N-(2,4,5-trichlorphenyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(2,4,5-trichlorophenyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(2,4,5-trichloro-phenyl)-acetamide
2-Chloro-N-(2,4,5-trichlorophényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-(2,4,5-trichlorophenyl)- [ACD/Index Name]
[23595-42-8] [RN]
2,2',4', 5'-Tetrachloroacetanilide
2',4',5'-Trichloro-2-chloroacetanilide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00018889 [DBID]
BRN 2214980 [DBID]
NCI60_001272 [DBID]
NSC 165604 [DBID]
NSC165604 [DBID]
ZINC01648953 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 405.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.7±3.0 kJ/mol
Flash Point: 198.9±28.7 °C
Index of Refraction: 1.626
Molar Refractivity: 60.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 3.57
ACD/BCF (pH 5.5): 302.06
ACD/KOC (pH 5.5): 2074.24
ACD/LogD (pH 7.4): 3.57
ACD/BCF (pH 7.4): 301.78
ACD/KOC (pH 7.4): 2072.30
Polar Surface Area: 29 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 52.6±3.0 dyne/cm
Molar Volume: 169.8±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) =  3.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.97E-007  (Modified Grain method)
    Subcooled liquid VP: 1.22E-005 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):  43.68
       log Kow used: 3.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.691 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.84E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.909E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.05  (KowWin est)
  Log Kaw used:  -7.442  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.492
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1691
   Biowin2 (Non-Linear Model)     :   0.0023
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7488  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0627  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1122
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1181
 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):  0.00163 Pa (1.22E-005 mm Hg)
  Log Koa (Koawin est  ): 10.492
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00184 
       Octanol/air (Koa) model:  0.00762 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0625 
       Mackay model           :  0.129 
       Octanol/air (Koa) model:  0.379 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.0108 E-12 cm3/molecule-sec
      Half-Life =    10.582 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0955 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326
      Log Koc:  2.513 

 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 = 1.649 (BCF = 44.52)
       log Kow used: 3.05 (estimated)

 Volatilization from Water:
    Henry LC:  8.84E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.094E+006  hours   (4.559E+004 days)
    Half-Life from Model Lake : 1.194E+007  hours   (4.974E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               6.14  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.01  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       0.00196         254          1000       
   Water     6.54            4.32e+003    1000       
   Soil      93.2            8.64e+003    1000       
   Sediment  0.209           3.89e+004    0          
     Persistence Time: 6.62e+003 hr

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