ChemSpider 2D Image | 2-(Difluoromethoxy)-N-(4-methyl-2-oxo-2H-chromen-7-yl)benzamide | C18H13F2NO4

2-(Difluoromethoxy)-N-(4-methyl-2-oxo-2H-chromen-7-yl)benzamide

  • Molecular FormulaC18H13F2NO4
  • Average mass345.297 Da
  • Monoisotopic mass345.081268 Da
  • ChemSpider ID3981032

More details:

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

2-(Difluormethoxy)-N-(4-methyl-2-oxo-2H-chromen-7-yl)benzamid [German] [ACD/IUPAC Name]
2-(Difluoromethoxy)-N-(4-methyl-2-oxo-2H-chromen-7-yl)benzamide [ACD/IUPAC Name]
2-(Difluorométhoxy)-N-(4-méthyl-2-oxo-2H-chromén-7-yl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-(difluoromethoxy)-N-(4-methyl-2-oxo-2H-1-benzopyran-7-yl)- [ACD/Index Name]
2-(DIFLUOROMETHOXY)-N-(4-METHYL-2-OXOCHROMEN-7-YL)BENZAMIDE

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

ZINC06787065 [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: 430.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.2±28.7 °C
Index of Refraction: 1.607
Molar Refractivity: 86.0±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.04
ACD/KOC (pH 5.5): 1109.56
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.04
ACD/KOC (pH 7.4): 1109.54
Polar Surface Area: 65 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 49.9±3.0 dyne/cm
Molar Volume: 249.2±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) =  2.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  515.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.37E-011  (Modified Grain method)
    Subcooled liquid VP: 1.13E-008 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):  63.66
       log Kow used: 2.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24.903 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.687E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.36  (KowWin est)
  Log Kaw used:  -9.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.655
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0994
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4640  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8611  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3926
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3032
 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):  1.51E-006 Pa (1.13E-008 mm Hg)
  Log Koa (Koawin est  ): 11.655
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99 
       Octanol/air (Koa) model:  0.111 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.899 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 163.4674 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.785 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.075000 E-17 cm3/molecule-sec
      Half-Life =     0.189 Days (at 7E11 mol/cm3)
      Half-Life =      4.527 Hrs
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2996
      Log Koc:  3.476 

 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 = 1.118 (BCF = 13.13)
       log Kow used: 2.36 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.774E+007  hours   (3.656E+006 days)
    Half-Life from Model Lake : 9.571E+008  hours   (3.988E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.76  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.66  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       0.01            1.17         1000       
   Water     18.7            900          1000       
   Soil      81.1            1.8e+003     1000       
   Sediment  0.12            8.1e+003     0          
     Persistence Time: 1.42e+003 hr

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