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Search term: MF = 'C_{15}H_{12}ClF_{2}NO_{3}'
ChemSpider 2D Image | N-(4-Chloro-2,5-dimethoxyphenyl)-3,5-difluorobenzamide | C15H12ClF2NO3

N-(4-Chloro-2,5-dimethoxyphenyl)-3,5-difluorobenzamide

  • Molecular FormulaC15H12ClF2NO3
  • Average mass327.711 Da
  • Monoisotopic mass327.047363 Da
  • ChemSpider ID6799079

More details:

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

Benzamide, N-(4-chloro-2,5-dimethoxyphenyl)-3,5-difluoro- [ACD/Index Name]
N-(4-Chlor-2,5-dimethoxyphenyl)-3,5-difluorbenzamid [German] [ACD/IUPAC Name]
N-(4-Chloro-2,5-dimethoxyphenyl)-3,5-difluorobenzamide [ACD/IUPAC Name]
N-(4-Chloro-2,5-diméthoxyphényl)-3,5-difluorobenzamide [French] [ACD/IUPAC Name]

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

ZINC07406029 [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: 365.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 174.9±27.9 °C
Index of Refraction: 1.583
Molar Refractivity: 79.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.24
ACD/LogD (pH 5.5): 3.95
ACD/BCF (pH 5.5): 594.64
ACD/KOC (pH 5.5): 3368.32
ACD/LogD (pH 7.4): 3.95
ACD/BCF (pH 7.4): 594.11
ACD/KOC (pH 7.4): 3365.29
Polar Surface Area: 48 Å2
Polarizability: 31.3±0.5 10-24cm3
Surface Tension: 44.2±3.0 dyne/cm
Molar Volume: 236.7±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  439.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-008  (Modified Grain method)
    Subcooled liquid VP: 9.13E-007 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):  11.76
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.1742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.31E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.297E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -9.754  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.094
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7369
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2840  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5962  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3371
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4143
 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):  0.000122 Pa (9.13E-007 mm Hg)
  Log Koa (Koawin est  ): 13.094
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0246 
       Octanol/air (Koa) model:  3.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.471 
       Mackay model           :  0.663 
       Octanol/air (Koa) model:  0.996 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.5331 E-12 cm3/molecule-sec
      Half-Life =     0.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.420 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.567 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  814.4
      Log Koc:  2.911 

 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 = 1.875 (BCF = 74.92)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.31E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.459E+008  hours   (1.025E+007 days)
    Half-Life from Model Lake : 2.683E+009  hours   (1.118E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.77e-005       6.84         1000       
   Water     5.25            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  0.366           3.89e+004    0          
     Persistence Time: 7.31e+003 hr

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