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Search term: MF = 'C_{15}H_{12}Cl_{2}N_{2}O_{2}'
ChemSpider 2D Image | N-(3-Acetamidophenyl)-2,4-dichlorobenzamide | C15H12Cl2N2O2

N-(3-Acetamidophenyl)-2,4-dichlorobenzamide

  • Molecular FormulaC15H12Cl2N2O2
  • Average mass323.174 Da
  • Monoisotopic mass322.027588 Da
  • ChemSpider ID470328

More details:

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

Benzamide, N-[3-(acetylamino)phenyl]-2,4-dichloro- [ACD/Index Name]
N-(3-Acetamidophenyl)-2,4-dichlorbenzamid [German] [ACD/IUPAC Name]
N-(3-Acetamidophenyl)-2,4-dichlorobenzamide [ACD/IUPAC Name]
N-(3-Acétamidophényl)-2,4-dichlorobenzamide [French] [ACD/IUPAC Name]
2,4-dichloro-N-(3-acetamidophenyl)benzamide
306743-42-0 [RN]
Benzamide, 2,4-dichloro-N-(3-acetylaminophenyl)-
MFCD00587666
N-(3-Acetylamino-phenyl)-2,4-dichloro-benzamide
N-[3-(acetylamino)phenyl]-2,4-dichlorobenzamide
More...

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

ZINC00029641 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 462.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.4±28.7 °C
Index of Refraction: 1.677
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.21
ACD/KOC (pH 5.5): 1393.06
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.20
ACD/KOC (pH 7.4): 1393.02
Polar Surface Area: 58 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 225.3±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  535.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.23E-011  (Modified Grain method)
    Subcooled liquid VP: 3.47E-009 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):  20.37
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3416 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.655E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -10.302  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.402
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6491
   Biowin2 (Non-Linear Model)     :   0.4430
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9634  (months      )
   Biowin4 (Primary Survey Model) :   3.4616  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0742
   Biowin6 (MITI Non-Linear Model):   0.0099
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8518
 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):  4.63E-007 Pa (3.47E-009 mm Hg)
  Log Koa (Koawin est  ): 13.402
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.48 
       Octanol/air (Koa) model:  6.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  80.0495 E-12 cm3/molecule-sec
      Half-Life =     0.134 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.603 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1340
      Log Koc:  3.127 

 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 = 1.684 (BCF = 48.26)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.627E+008  hours   (3.595E+007 days)
    Half-Life from Model Lake : 9.412E+009  hours   (3.922E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.0023          3.21         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.331           1.3e+004     0          
     Persistence Time: 2.67e+003 hr

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