ChemSpider 2D Image | N-[2-Chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenyl)acetamide | C23H18Cl2N2O2

N-[2-Chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenyl)acetamide

  • Molecular FormulaC23H18Cl2N2O2
  • Average mass425.307 Da
  • Monoisotopic mass424.074524 Da
  • ChemSpider ID1707263

More details:

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

Benzeneacetamide, 4-chloro-N-[2-chloro-5-(5,7-dimethyl-2-benzoxazolyl)phenyl]- [ACD/Index Name]
N-[2-Chlor-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorphenyl)acetamid [German] [ACD/IUPAC Name]
N-[2-Chloro-5-(5,7-dimethyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-chlorophenyl)acetamide [ACD/IUPAC Name]
N-[2-Chloro-5-(5,7-diméthyl-1,3-benzoxazol-2-yl)phényl]-2-(4-chlorophényl)acétamide [French] [ACD/IUPAC Name]
N-[2-Chloro-5-(5,7-dimethyl-benzooxazol-2-yl)-phenyl]-2-(4-chloro-phenyl)-acetamide

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

ZINC02984585 [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: 603.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.7±3.0 kJ/mol
Flash Point: 318.5±31.5 °C
Index of Refraction: 1.667
Molar Refractivity: 117.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.64
ACD/LogD (pH 5.5): 6.13
ACD/BCF (pH 5.5): 26831.28
ACD/KOC (pH 5.5): 51448.68
ACD/LogD (pH 7.4): 6.13
ACD/BCF (pH 7.4): 26881.05
ACD/KOC (pH 7.4): 51544.13
Polar Surface Area: 55 Å2
Polarizability: 46.5±0.5 10-24cm3
Surface Tension: 54.3±3.0 dyne/cm
Molar Volume: 315.1±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) =  6.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.39E-013  (Modified Grain method)
    Subcooled liquid VP: 5.43E-011 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):  0.01271
       log Kow used: 6.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0016826 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.120E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.12  (KowWin est)
  Log Kaw used:  -12.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.995
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5544
   Biowin2 (Non-Linear Model)     :   0.0667
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5673  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9033  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3130
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2605
 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):  7.24E-009 Pa (5.43E-011 mm Hg)
  Log Koa (Koawin est  ): 18.995
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  414 
       Octanol/air (Koa) model:  2.43E+006 
   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 =  34.7952 E-12 cm3/molecule-sec
      Half-Life =     0.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  2.619E+006
      Log Koc:  6.418 

 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 = 4.010 (BCF = 1.024e+004)
       log Kow used: 6.12 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.704E+011  hours   (1.543E+010 days)
    Half-Life from Model Lake : 4.041E+012  hours   (1.684E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              92.60  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.83  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       9.8e-005        7.38         1000       
   Water     1.07            4.32e+003    1000       
   Soil      59              8.64e+003    1000       
   Sediment  39.9            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

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