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ChemSpider 2D Image | MFCD00088336 | C14H11Cl2NO2

MFCD00088336

  • Molecular FormulaC14H11Cl2NO2
  • Average mass296.149 Da
  • Monoisotopic mass295.016693 Da
  • ChemSpider ID192524

More details:

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

2,4-Dichlor-N-(4-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
2,4-DICHLOROBENZO-P-ANISIDIDE
2,4-Dichloro-N-(4-methoxyphenyl)benzamide [ACD/IUPAC Name]
2,4-Dichloro-N-(4-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
83191-08-6 [RN]
Benzamide, 2,4-dichloro-N-(4-methoxyphenyl)- [ACD/Index Name]
MFCD00088336
(2,4-dichlorophenyl)-N-(4-methoxyphenyl)carboxamide
AC1L5AWY
AC1Q4D0S
More...

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

NSC6919 [DBID]
ZINC00054854 [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: 365.3±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 61.2±3.0 kJ/mol
    Flash Point: 174.7±27.9 °C
    Index of Refraction: 1.634
    Molar Refractivity: 77.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.20
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 812.01
    ACD/KOC (pH 5.5): 4209.82
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 811.95
    ACD/KOC (pH 7.4): 4209.52
    Polar Surface Area: 38 Å2
    Polarizability: 30.6±0.5 10-24cm3
    Surface Tension: 50.1±3.0 dyne/cm
    Molar Volume: 216.2±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-008  (Modified Grain method)
    Subcooled liquid VP: 8.93E-007 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):  4.324
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1253 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.97E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.748E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -8.790  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.860
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5838
   Biowin2 (Non-Linear Model)     :   0.4285
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0192  (months      )
   Biowin4 (Primary Survey Model) :   3.3723  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2232
   Biowin6 (MITI Non-Linear Model):   0.0325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1059
 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):  0.000119 Pa (8.93E-007 mm Hg)
  Log Koa (Koawin est  ): 12.860
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0252 
       Octanol/air (Koa) model:  1.78 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.476 
       Mackay model           :  0.668 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.9583 E-12 cm3/molecule-sec
      Half-Life =     0.825 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.905 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.572 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  692.1
      Log Koc:  2.840 

 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 = 2.434 (BCF = 271.5)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  3.97E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.538E+007  hours   (1.057E+006 days)
    Half-Life from Model Lake : 2.769E+008  hours   (1.154E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.00041         19.8         1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

    Click to predict properties on the Chemicalize site


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