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Search term: MF = 'C_{14}H_{11}Cl_{2}NO'
ChemSpider 2D Image | MFCD00088338 | C14H11Cl2NO

MFCD00088338

  • Molecular FormulaC14H11Cl2NO
  • Average mass280.149 Da
  • Monoisotopic mass279.021759 Da
  • ChemSpider ID307934

More details:

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

2,4-Dichlor-N-(4-methylphenyl)benzamid [German] [ACD/IUPAC Name]
2,4-DICHLOROBENZO-P-TOLUIDIDE
2,4-Dichloro-N-(4-methylphenyl)benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-(4-méthylphényl)benzamide [French] [ACD/IUPAC Name]
6043-40-9 [RN]
Benzamide, 2,4-dichloro-N-(4-methylphenyl)- [ACD/Index Name]
MFCD00088338
(2,4-dichlorophenyl)-N-(4-methylphenyl)carboxamide
2,4-Dichloro-N-(p-tolyl)benzamide
2,4-Dichloro-N-p-tolyl-benzamide

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

BAS 00204019 [DBID]
NSC405522 [DBID]
ZINC00347102 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 342.7±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.6±3.0 kJ/mol
    Flash Point: 161.1±27.9 °C
    Index of Refraction: 1.644
    Molar Refractivity: 75.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.71
    ACD/LogD (pH 5.5): 4.38
    ACD/BCF (pH 5.5): 1258.91
    ACD/KOC (pH 5.5): 5762.03
    ACD/LogD (pH 7.4): 4.38
    ACD/BCF (pH 7.4): 1258.89
    ACD/KOC (pH 7.4): 5761.92
    Polar Surface Area: 29 Å2
    Polarizability: 29.9±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 208.5±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) =  4.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.75E-008  (Modified Grain method)
    Subcooled liquid VP: 1.77E-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):  2.138
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.67481 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.40E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.190E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.54  (KowWin est)
  Log Kaw used:  -7.519  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5142
   Biowin2 (Non-Linear Model)     :   0.1503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0378  (months      )
   Biowin4 (Primary Survey Model) :   3.2498  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1166
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5761
 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):  0.000236 Pa (1.77E-006 mm Hg)
  Log Koa (Koawin est  ): 12.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0127 
       Octanol/air (Koa) model:  0.281 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.315 
       Mackay model           :  0.504 
       Octanol/air (Koa) model:  0.957 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2365 E-12 cm3/molecule-sec
      Half-Life =     0.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.409 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1575
      Log Koc:  3.197 

 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 = 2.793 (BCF = 620.7)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  7.4E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.324E+006  hours   (5.518E+004 days)
    Half-Life from Model Lake : 1.445E+007  hours   (6.02E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              58.12  percent
    Total biodegradation:        0.54  percent
    Total sludge adsorption:    57.58  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       0.00508         15.8         1000       
   Water     7.65            1.44e+003    1000       
   Soil      84.1            2.88e+003    1000       
   Sediment  8.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

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