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Search term: MF = 'C_{12}H_{10}Cl_{2}N_{2}O_{2}'
ChemSpider 2D Image | 2-(3,4-Dichlorophenyl)-N-(5-methylisoxazol-3-yl)acetamide | C12H10Cl2N2O2

2-(3,4-Dichlorophenyl)-N-(5-methylisoxazol-3-yl)acetamide

  • Molecular FormulaC12H10Cl2N2O2
  • Average mass285.126 Da
  • Monoisotopic mass284.011932 Da
  • ChemSpider ID12920941

More details:

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

2-(3,4-Dichlorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamide [ACD/IUPAC Name]
2-(3,4-Dichlorophényl)-N-(5-méthyl-1,2-oxazol-3-yl)acétamide [French] [ACD/IUPAC Name]
2-(3,4-Dichlorophenyl)-N-(5-methylisoxazol-3-yl)acetamide
2-(3,4-Dichlorphenyl)-N-(5-methyl-1,2-oxazol-3-yl)acetamid [German] [ACD/IUPAC Name]
916033-35-7 [RN]
Benzeneacetamide, 3,4-dichloro-N-(5-methyl-3-isoxazolyl)- [ACD/Index Name]
2-(3,4-dichlorophenyl)-N-(5-methyl-3-isoxazolyl)acetamide
2-(3,4-Dichloro-phenyl)-N-(5-methyl-isoxazol-3-yl)-acetamide
AGN-PC-01CKUD
AJ-63638
More...

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 502.5±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.2±3.0 kJ/mol
    Flash Point: 257.7±30.1 °C
    Index of Refraction: 1.620
    Molar Refractivity: 70.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 158.75
    ACD/KOC (pH 5.5): 1308.82
    ACD/LogD (pH 7.4): 3.20
    ACD/BCF (pH 7.4): 158.75
    ACD/KOC (pH 7.4): 1308.81
    Polar Surface Area: 55 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 199.4±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-008  (Modified Grain method)
    Subcooled liquid VP: 2.11E-006 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):  53.49
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.581 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.879E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -9.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.756
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5665
   Biowin2 (Non-Linear Model)     :   0.2269
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9520  (months      )
   Biowin4 (Primary Survey Model) :   3.1741  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0215
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4116
 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):  0.000281 Pa (2.11E-006 mm Hg)
  Log Koa (Koawin est  ): 12.756
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  1.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.278 
       Mackay model           :  0.46 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 153.1116 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.838 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.369 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3776
      Log Koc:  3.577 

 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 = 1.506 (BCF = 32.09)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.109E+008  hours   (1.295E+007 days)
    Half-Life from Model Lake : 3.392E+009  hours   (1.413E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       2.5e-005        1.68         1000       
   Water     11.4            1.44e+003    1000       
   Soil      88.4            2.88e+003    1000       
   Sediment  0.212           1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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