ChemSpider 2D Image | 4-chloro-2-methylacetanilide | C9H10ClNO

4-chloro-2-methylacetanilide

  • Molecular FormulaC9H10ClNO
  • Average mass183.635 Da
  • Monoisotopic mass183.045090 Da
  • ChemSpider ID71212

More details:

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

225-991-9 [EINECS]
4-chloro-2-methylacetanilide
4'-CHLORO-2'-METHYLACETANILIDE
5202-86-8 [RN]
Acetamide, N-(4-chloro-2-methylphenyl)- [ACD/Index Name]
MFCD00027399 [MDL number]
N-(4-Chlor-2-methylphenyl)acetamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2-methylphenyl)acetamide [ACD/IUPAC Name]
N-(4-Chloro-2-méthylphényl)acétamide [French] [ACD/IUPAC Name]
2-acetyl-3-methylbutanoic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

K5384694M9 [DBID]
AI3-17607 [DBID]
Maybridge1_000114 [DBID]
MixCom1_000224 [DBID]
UNII:K5384694M9 [DBID]
UNII-K5384694M9 [DBID]
ZINC00128986 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 324.3±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.6±3.0 kJ/mol
Flash Point: 149.9±24.6 °C
Index of Refraction: 1.581
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 23.91
ACD/KOC (pH 5.5): 337.64
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 23.92
ACD/KOC (pH 7.4): 337.65
Polar Surface Area: 29 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 42.3±3.0 dyne/cm
Molar Volume: 150.7±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.66E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000284 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):  1767
       log Kow used: 1.73 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  900 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  613.27 mg/L
    Wat Sol (Exper. database match) =  900.00
       Exper. Ref:  BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.05E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.005E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -6.685  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.415
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7425
   Biowin2 (Non-Linear Model)     :   0.8394
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4577  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3651
   Biowin6 (MITI Non-Linear Model):   0.1943
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8717
 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):  0.0379 Pa (0.000284 mm Hg)
  Log Koa (Koawin est  ): 8.415
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.92E-005 
       Octanol/air (Koa) model:  6.38E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00285 
       Mackay model           :  0.0063 
       Octanol/air (Koa) model:  0.00508 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.6821 E-12 cm3/molecule-sec
      Half-Life =     2.284 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.414 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00458 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  102
      Log Koc:  2.009 

 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 = 0.631 (BCF = 4.272)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  5.05E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.571E+005  hours   (6546 days)
    Half-Life from Model Lake : 1.714E+006  hours   (7.142E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.97  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       0.0526          54.8         1000       
   Water     28.5            900          1000       
   Soil      71.4            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.26e+003 hr

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