ChemSpider 2D Image | 2-Chloro-N-(3-methylphenyl)acetamide | C9H10ClNO

2-Chloro-N-(3-methylphenyl)acetamide

  • Molecular FormulaC9H10ClNO
  • Average mass183.635 Da
  • Monoisotopic mass183.045090 Da
  • ChemSpider ID261549

More details:






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

2-Chlor-N-(3-methylphenyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(3-methylphenyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(3-méthylphényl)acétamide [French] [ACD/IUPAC Name]
32428-61-8 [RN]
Acetamide, 2-chloro-N-(3-methylphenyl)- [ACD/Index Name]
[32428-61-8] [RN]
2-Chloro-N-(m-tolyl)acetamide
2-Chloro-N-m-tolylacetamide
2-Chloro-N-m-tolyl-acetamide
5-acetyl-1H-pyridin-2-one
More...

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

MFCD00018901 [DBID]
NCI60_001296 [DBID]
NSC166401 [DBID]
ZINC01655665 [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: 338.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 58.2±3.0 kJ/mol
Flash Point: 158.5±23.2 °C
Index of Refraction: 1.583
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.65
ACD/KOC (pH 5.5): 249.31
ACD/LogD (pH 7.4): 1.88
ACD/BCF (pH 7.4): 15.65
ACD/KOC (pH 7.4): 249.31
Polar Surface Area: 29 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 44.1±3.0 dyne/cm
Molar Volume: 150.2±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) =  2.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  117.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000142 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):  662.2
       log Kow used: 2.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  303.18 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.40E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.313E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.23  (KowWin est)
  Log Kaw used:  -7.008  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.238
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8136
   Biowin2 (Non-Linear Model)     :   0.8602
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4911  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6191  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4173
   Biowin6 (MITI Non-Linear Model):   0.2122
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4740
 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):  0.0189 Pa (0.000142 mm Hg)
  Log Koa (Koawin est  ): 9.238
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000158 
       Octanol/air (Koa) model:  0.000425 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00569 
       Mackay model           :  0.0125 
       Octanol/air (Koa) model:  0.0329 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.8167 E-12 cm3/molecule-sec
      Half-Life =     0.326 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.911 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0091 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.3
      Log Koc:  2.076 

 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 = 1.015 (BCF = 10.35)
       log Kow used: 2.23 (estimated)

 Volatilization from Water:
    Henry LC:  2.4E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.306E+005  hours   (1.377E+004 days)
    Half-Life from Model Lake : 3.607E+006  hours   (1.503E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.52  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.42  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       0.0203          7.82         1000       
   Water     19.7            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  0.103           8.1e+003     0          
     Persistence Time: 1.48e+003 hr




                    

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