ChemSpider 2D Image | BENZAMIDE, N-(5-CHLORO-4-((4-CHLOROPHENYL)CYANOMETHYL)-2-METHYLPHENYL)-2-HYDROXY | C22H16Cl2N2O2

BENZAMIDE, N-(5-CHLORO-4-((4-CHLOROPHENYL)CYANOMETHYL)-2-METHYLPHENYL)-2-HYDROXY

  • Molecular FormulaC22H16Cl2N2O2
  • Average mass411.281 Da
  • Monoisotopic mass410.058868 Da
  • ChemSpider ID15502357

More details:

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

BENZAMIDE, N-(5-CHLORO-4-((4-CHLOROPHENYL)CYANOMETHYL)-2-METHYLPHENYL)-2-HYDROXY
Benzamide, N-[5-chloro-4-[(4-chlorophenyl)cyanomethyl]-2-methylphenyl]-2-hydroxy- [ACD/Index Name]
N-{5-Chlor-4-[(4-chlorphenyl)(cyan)methyl]-2-methylphenyl}-2-hydroxybenzamid [German] [ACD/IUPAC Name]
N-{5-Chloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl}-2-hydroxybenzamide [ACD/IUPAC Name]
N-{5-Chloro-4-[(4-chlorophényl)(cyano)méthyl]-2-méthylphényl}-2-hydroxybenzamide [French] [ACD/IUPAC Name]
61439-05-2 [RN]
AGN-PC-03BUGS
AKOS022191687
MFCD27940093
N-(5-CHloro-4-[(4-chlorophenyl)(cyano)methyl]-2-methylphenyl)-2-hydroxybenzamide
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 507.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.7±3.0 kJ/mol
    Flash Point: 260.6±30.1 °C
    Index of Refraction: 1.672
    Molar Refractivity: 111.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.54
    ACD/LogD (pH 5.5): 5.54
    ACD/BCF (pH 5.5): 9479.33
    ACD/KOC (pH 5.5): 24423.52
    ACD/LogD (pH 7.4): 5.45
    ACD/BCF (pH 7.4): 7721.04
    ACD/KOC (pH 7.4): 19893.31
    Polar Surface Area: 73 Å2
    Polarizability: 44.1±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 297.0±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) =  5.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.71E-015  (Modified Grain method)
    Subcooled liquid VP: 3.17E-012 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):  0.06319
       log Kow used: 5.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.20142 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.603E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.77  (KowWin est)
  Log Kaw used:  -12.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.605
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8745
   Biowin2 (Non-Linear Model)     :   0.8764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7220  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0351  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1227
   Biowin6 (MITI Non-Linear Model):   0.0016
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7486
 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):  4.23E-010 Pa (3.17E-012 mm Hg)
  Log Koa (Koawin est  ): 18.605
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.1E+003 
       Octanol/air (Koa) model:  9.89E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.5609 E-12 cm3/molecule-sec
      Half-Life =     0.235 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.817 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.121E+005
      Log Koc:  5.050 

 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 = 3.745 (BCF = 5564)
       log Kow used: 5.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.317E+011  hours   (1.382E+010 days)
    Half-Life from Model Lake : 3.618E+012  hours   (1.508E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              90.87  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    90.11  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       0.00188         5.64         1000       
   Water     1.54            4.32e+003    1000       
   Soil      64              8.64e+003    1000       
   Sediment  34.5            3.89e+004    0          
     Persistence Time: 1.18e+004 hr

    Click to predict properties on the Chemicalize site


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