ChemSpider 2D Image | 2-Chloro-N-[2-(difluoromethoxy)phenyl]benzamide | C14H10ClF2NO2

2-Chloro-N-[2-(difluoromethoxy)phenyl]benzamide

  • Molecular FormulaC14H10ClF2NO2
  • Average mass297.685 Da
  • Monoisotopic mass297.036804 Da
  • ChemSpider ID2268472

More details:

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

2-Chlor-N-[2-(difluormethoxy)phenyl]benzamid [German] [ACD/IUPAC Name]
2-Chloro-N-[2-(difluoromethoxy)phenyl]benzamide [ACD/IUPAC Name]
2-Chloro-N-[2-(difluorométhoxy)phényl]benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-chloro-N-[2-(difluoromethoxy)phenyl]- [ACD/Index Name]
2-Chloro-N-(2-difluoromethoxy-phenyl)-benzamide
690219-36-4 [RN]
AC1MH5KH
AGN-PC-0KNMTD
AKOS000459402
MCULE-6057953592
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04555102 [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: 324.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 149.8±27.9 °C
    Index of Refraction: 1.590
    Molar Refractivity: 72.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.87
    ACD/LogD (pH 5.5): 3.50
    ACD/BCF (pH 5.5): 268.46
    ACD/KOC (pH 5.5): 1906.33
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 268.45
    ACD/KOC (pH 7.4): 1906.28
    Polar Surface Area: 38 Å2
    Polarizability: 28.8±0.5 10-24cm3
    Surface Tension: 44.2±3.0 dyne/cm
    Molar Volume: 215.5±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) =  3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-007  (Modified Grain method)
    Subcooled liquid VP: 3.36E-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):  22.54
       log Kow used: 3.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6679 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.155E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.22  (KowWin est)
  Log Kaw used:  -8.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.282
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7655
   Biowin2 (Non-Linear Model)     :   0.8463
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2224  (months      )
   Biowin4 (Primary Survey Model) :   3.5355  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2044
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8853
 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):  0.000448 Pa (3.36E-006 mm Hg)
  Log Koa (Koawin est  ): 11.282
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0067 
       Octanol/air (Koa) model:  0.047 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.195 
       Mackay model           :  0.349 
       Octanol/air (Koa) model:  0.79 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.6041 E-12 cm3/molecule-sec
      Half-Life =     0.849 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.183 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1244
      Log Koc:  3.095 

 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 = 1.779 (BCF = 60.15)
       log Kow used: 3.22 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.765E+006  hours   (1.985E+005 days)
    Half-Life from Model Lake : 5.198E+007  hours   (2.166E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               8.06  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.92  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       0.00136         20.4         1000       
   Water     9.88            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.421           1.3e+004     0          
     Persistence Time: 2.75e+003 hr

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