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Search term: ZKPFBHQYHSRHPJ-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-[(2,6-Dichloro-3-methylphenyl)amino]-N-methoxybenzamide | C15H14Cl2N2O2

2-[(2,6-Dichloro-3-methylphenyl)amino]-N-methoxybenzamide

  • Molecular FormulaC15H14Cl2N2O2
  • Average mass325.190 Da
  • Monoisotopic mass324.043243 Da
  • ChemSpider ID14444398

More details:

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

2-[(2,6-Dichlor-3-methylphenyl)amino]-N-methoxybenzamid [German] [ACD/IUPAC Name]
2-[(2,6-Dichloro-3-methylphenyl)amino]-N-methoxybenzamide [ACD/IUPAC Name]
2-[(2,6-Dichloro-3-méthylphényl)amino]-N-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 2-[(2,6-dichloro-3-methylphenyl)amino]-N-methoxy- [ACD/Index Name]
123336-38-9 [RN]
2-(2,6-Dichloro-3-methyl-phenylamino)-N-methoxy-benzamide
2-(2,6-Dichloro-3-methyl-phenylamino)-N-methoxy-benzamide(Fenamate series)
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL433287/

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.624
Molar Refractivity: 85.6±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.01
ACD/LogD (pH 5.5): 5.02
ACD/BCF (pH 5.5): 3828.86
ACD/KOC (pH 5.5): 12774.82
ACD/LogD (pH 7.4): 5.02
ACD/BCF (pH 7.4): 3828.86
ACD/KOC (pH 7.4): 12774.82
Polar Surface Area: 50 Å2
Polarizability: 33.9±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 242.4±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-009  (Modified Grain method)
    Subcooled liquid VP: 1.33E-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):  0.219
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.3809 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.693E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -11.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0488
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8575  (months      )
   Biowin4 (Primary Survey Model) :   2.8710  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3095
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2702
 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):  1.77E-005 Pa (1.33E-007 mm Hg)
  Log Koa (Koawin est  ): 16.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.169 
       Octanol/air (Koa) model:  8.77E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.859 
       Mackay model           :  0.931 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.8737 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.895 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9668
      Log Koc:  3.985 

 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 = 3.448 (BCF = 2804)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.285E+009  hours   (2.619E+008 days)
    Half-Life from Model Lake : 6.856E+010  hours   (2.857E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       5.53e-006       1.49         1000       
   Water     4.51            1.44e+003    1000       
   Soil      64.3            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 4.09e+003 hr

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