ChemSpider 2D Image | 2-Chloro-N-(3,5-dimethylphenyl)acetamide | C10H12ClNO

2-Chloro-N-(3,5-dimethylphenyl)acetamide

  • Molecular FormulaC10H12ClNO
  • Average mass197.661 Da
  • Monoisotopic mass197.060745 Da
  • ChemSpider ID1251624

More details:






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

2-Chlor-N-(3,5-dimethylphenyl)acetamid [German] [ACD/IUPAC Name]
2-Chloro-N-(3,5-dimethylphenyl)acetamide [ACD/IUPAC Name]
2-Chloro-N-(3,5-dimethyl-phenyl)-acetamide
2-Chloro-N-(3,5-diméthylphényl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-chloro-N-(3,5-dimethylphenyl)- [ACD/Index Name]
[174700-38-0]
174700-38-0 [RN]
2-Chloro-N-(3,5-dimethylphenyl)acetamide, 5-[(Chloroacetyl)amino]-m-xylene
2-Chloro-N-(3,5-dimethylphenyl)acetamide; 5-[(Chloroacetyl)amino]-m-xylene
5-[(Chloroacetyl)amino]-m-xylene
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00267237 [DBID]
ZINC01447976 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 338.9±30.0 °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: 158.8±24.6 °C
Index of Refraction: 1.575
Molar Refractivity: 55.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.48
ACD/KOC (pH 5.5): 372.92
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.48
ACD/KOC (pH 7.4): 372.93
Polar Surface Area: 29 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 42.4±3.0 dyne/cm
Molar Volume: 166.5±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  360.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-006  (Modified Grain method)
    Subcooled liquid VP: 7.54E-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):  192.1
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  97.343 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.410E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -6.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.735
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8615
   Biowin2 (Non-Linear Model)     :   0.8998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3853  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5303  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4088
   Biowin6 (MITI Non-Linear Model):   0.1780
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7503
 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):  0.0101 Pa (7.54E-005 mm Hg)
  Log Koa (Koawin est  ): 9.735
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000298 
       Octanol/air (Koa) model:  0.00133 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0107 
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  0.0964 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1596 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.507 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.017 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  193.1
      Log Koc:  2.286 

 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 = 1.436 (BCF = 27.32)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.65E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.106E+005  hours   (1.294E+004 days)
    Half-Life from Model Lake : 3.389E+006  hours   (1.412E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       0.0183          3.01         1000       
   Water     14.8            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.206           8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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