ChemSpider 2D Image | chloroacetanilide | C8H8ClNO

chloroacetanilide

  • Molecular FormulaC8H8ClNO
  • Average mass169.608 Da
  • Monoisotopic mass169.029449 Da
  • ChemSpider ID11001

More details:

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

209-604-0 [EINECS]
2-Chlor-N-phenylacetamid [German] [ACD/IUPAC Name]
2-CHLOROACETANILIDE
2-Chloro-N-phenylacetamide [ACD/IUPAC Name]
2-Chloro-N-phénylacétamide [French] [ACD/IUPAC Name]
553-19-5 [RN]
587-65-5 [RN]
Acetamide, 2-chloro-N-phenyl- [ACD/Index Name]
chloroacetanilide
?-chloroacetanilide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2R6RM9R0W8 [DBID]
AE1000000 [DBID]
MFCD00018887 [DBID]
532134_ALDRICH [DBID]
AI3-01088 [DBID]
BRN 0509684 [DBID]
HSDB 1411 [DBID]
NSC 311 [DBID]
NSC311 [DBID]
UNII:2R6RM9R0W8 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 340.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.4±3.0 kJ/mol
Flash Point: 159.5±23.2 °C
Index of Refraction: 1.593
Molar Refractivity: 45.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.63
ACD/LogD (pH 5.5): 1.53
ACD/BCF (pH 5.5): 8.64
ACD/KOC (pH 5.5): 162.90
ACD/LogD (pH 7.4): 1.53
ACD/BCF (pH 7.4): 8.64
ACD/KOC (pH 7.4): 162.90
Polar Surface Area: 29 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 46.4±3.0 dyne/cm
Molar Volume: 133.9±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) =  1.68
    Log Kow (Exper. database match) =  1.63
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.89E-005  (Modified Grain method)
    MP  (exp database):  87 deg C
    Subcooled liquid VP: 0.000272 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):  2504
       log Kow used: 1.63 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  938.75 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.141E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (exp database)
  Log Kaw used:  -7.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.682
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8936
   Biowin2 (Non-Linear Model)     :   0.9622
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6190  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4258
   Biowin6 (MITI Non-Linear Model):   0.2509
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0206
 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):  0.0363 Pa (0.000272 mm Hg)
  Log Koa (Koawin est  ): 8.682
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.27E-005 
       Octanol/air (Koa) model:  0.000118 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00298 
       Mackay model           :  0.00657 
       Octanol/air (Koa) model:  0.00935 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6827 E-12 cm3/molecule-sec
      Half-Life =     0.843 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.120 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00478 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  73.63
      Log Koc:  1.867 

 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 = 0.555 (BCF = 3.59)
       log Kow used: 1.63 (expkow database)

 Volatilization from Water:
    Henry LC:  2.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.514E+005  hours   (1.464E+004 days)
    Half-Life from Model Lake : 3.833E+006  hours   (1.597E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.0234          20.2         1000       
   Water     30.5            900          1000       
   Soil      69.4            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.22e+003 hr

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