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Search term: MF = 'C_{14}H_{11}ClFNO_{2}'
ChemSpider 2D Image | 5-Chloro-N-(4-fluorophenyl)-2-methoxybenzamide | C14H11ClFNO2

5-Chloro-N-(4-fluorophenyl)-2-methoxybenzamide

  • Molecular FormulaC14H11ClFNO2
  • Average mass279.694 Da
  • Monoisotopic mass279.046234 Da
  • ChemSpider ID644674

More details:

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

5-Chlor-N-(4-fluorphenyl)-2-methoxybenzamid [German] [ACD/IUPAC Name]
5-Chloro-N-(4-fluorophenyl)-2-methoxybenzamide [ACD/IUPAC Name]
5-Chloro-N-(4-fluorophényl)-2-méthoxybenzamide [French] [ACD/IUPAC Name]
Benzamide, 5-chloro-N-(4-fluorophenyl)-2-methoxy- [ACD/Index Name]
(5-chloro-2-methoxyphenyl)-N-(4-fluorophenyl)carboxamide
294894-16-9 [RN]
5-Chloro-N-(4-fluoro-phenyl)-2-methoxy-benzamide
AC1LEKSC
AGN-PC-0JVOYJ
AKOS001093134
More...

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

AO-548/12119404 [DBID]
BIM-0035090.P001 [DBID]
CBMicro_035113 [DBID]
EU-0073199 [DBID]
ZINC00168528 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 341.1±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 58.5±3.0 kJ/mol
    Flash Point: 160.1±27.9 °C
    Index of Refraction: 1.611
    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: 3.98
    ACD/LogD (pH 5.5): 3.48
    ACD/BCF (pH 5.5): 258.97
    ACD/KOC (pH 5.5): 1857.84
    ACD/LogD (pH 7.4): 3.48
    ACD/BCF (pH 7.4): 258.96
    ACD/KOC (pH 7.4): 1857.80
    Polar Surface Area: 38 Å2
    Polarizability: 28.7±0.5 10-24cm3
    Surface Tension: 47.3±3.0 dyne/cm
    Molar Volume: 208.5±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) =  3.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.36E-008  (Modified Grain method)
    Subcooled liquid VP: 3E-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):  12.89
       log Kow used: 3.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.5405 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.25E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.672E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.63  (KowWin est)
  Log Kaw used:  -8.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.223
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0360
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8552  (months      )
   Biowin4 (Primary Survey Model) :   3.5749  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2834
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7036
 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):  0.0004 Pa (3E-006 mm Hg)
  Log Koa (Koawin est  ): 12.223
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0075 
       Octanol/air (Koa) model:  0.41 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.213 
       Mackay model           :  0.375 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.7441 E-12 cm3/molecule-sec
      Half-Life =     0.996 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.946 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.294 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  692.1
      Log Koc:  2.840 

 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 = 2.092 (BCF = 123.5)
       log Kow used: 3.63 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+007  hours   (6.528E+005 days)
    Half-Life from Model Lake : 1.709E+008  hours   (7.121E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              16.34  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.13  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       0.000402        23.9         1000       
   Water     8.99            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  1.07            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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