ChemSpider 2D Image | N-(3-Chloro-4-methoxyphenyl)-2,4-difluorobenzamide | C14H10ClF2NO2

N-(3-Chloro-4-methoxyphenyl)-2,4-difluorobenzamide

  • Molecular FormulaC14H10ClF2NO2
  • Average mass297.685 Da
  • Monoisotopic mass297.036804 Da
  • ChemSpider ID2255927

More details:






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

Benzamide, N-(3-chloro-4-methoxyphenyl)-2,4-difluoro- [ACD/Index Name]
N-(3-Chlor-4-methoxyphenyl)-2,4-difluorbenzamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-methoxyphenyl)-2,4-difluorobenzamide [ACD/IUPAC Name]
N-(3-Chloro-4-méthoxyphényl)-2,4-difluorobenzamide [French] [ACD/IUPAC Name]
(2,4-difluorophenyl)-N-(3-chloro-4-methoxyphenyl)carboxamide
848067-22-1 [RN]
AC1MGCIO
AGN-PC-0KNDRT
AKOS000499346
ARONIS010505
More...

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

AN-329/43341954 [DBID]
ZINC04821191 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 327.7±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.0±3.0 kJ/mol
Flash Point: 152.0±27.9 °C
Index of Refraction: 1.596
Molar Refractivity: 72.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.54
ACD/LogD (pH 5.5): 3.65
ACD/BCF (pH 5.5): 348.37
ACD/KOC (pH 5.5): 2297.21
ACD/LogD (pH 7.4): 3.65
ACD/BCF (pH 7.4): 348.33
ACD/KOC (pH 7.4): 2296.90
Polar Surface Area: 38 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 212.7±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  415.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-007  (Modified Grain method)
    Subcooled liquid VP: 3.48E-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):  6.84
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1971 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.013E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -8.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.356
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8545
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4085  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5624  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2390
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6082
 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):  0.000464 Pa (3.48E-006 mm Hg)
  Log Koa (Koawin est  ): 12.356
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00647 
       Octanol/air (Koa) model:  0.557 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.189 
       Mackay model           :  0.341 
       Octanol/air (Koa) model:  0.978 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.1740 E-12 cm3/molecule-sec
      Half-Life =     0.957 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.487 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.265 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1144
      Log Koc:  3.058 

 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 = 2.246 (BCF = 176.2)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.386E+007  hours   (5.774E+005 days)
    Half-Life from Model Lake : 1.512E+008  hours   (6.299E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.000162        23           1000       
   Water     4.24            4.32e+003    1000       
   Soil      94.6            8.64e+003    1000       
   Sediment  1.15            3.89e+004    0          
     Persistence Time: 7.96e+003 hr




                    

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