ChemSpider 2D Image | N-(3-Chloro-4-{[(5-chloro-2,4-dimethoxyphenyl)carbamothioyl]amino}phenyl)-2-fluorobenzamide | C22H18Cl2FN3O3S

N-(3-Chloro-4-{[(5-chloro-2,4-dimethoxyphenyl)carbamothioyl]amino}phenyl)-2-fluorobenzamide

  • Molecular FormulaC22H18Cl2FN3O3S
  • Average mass494.366 Da
  • Monoisotopic mass493.042999 Da
  • ChemSpider ID2274118

More details:

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

Benzamide, N-[3-chloro-4-[[[(5-chloro-2,4-dimethoxyphenyl)amino]thioxomethyl]amino]phenyl]-2-fluoro- [ACD/Index Name]
N-(3-Chlor-4-{[(5-chlor-2,4-dimethoxyphenyl)carbamothioyl]amino}phenyl)-2-fluorbenzamid [German] [ACD/IUPAC Name]
N-(3-Chloro-4-{[(5-chloro-2,4-dimethoxyphenyl)carbamothioyl]amino}phenyl)-2-fluorobenzamide [ACD/IUPAC Name]
N-(3-Chloro-4-{[(5-chloro-2,4-diméthoxyphényl)carbamothioyl]amino}phényl)-2-fluorobenzamide [French] [ACD/IUPAC Name]
273388-09-3 [RN]
Benzamide, N-(3-chloro-4-((((5-chloro-2,4-dimethoxyphenyl)amino)thioxomethyl)amino)phenyl)-2-fluoro-
BENZAMIDE,N-[3-CHLORO-4-[[[(5-CHLORO-2,4-DIMETHOXYPHENYL)AMINO]THIOXOMETHYL]AMINO]PHENYL]-2-FLUORO-
N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
WAY 150138

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

AIDS122431 [DBID]
AIDS-122431 [DBID]
WAY-150138 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.710
Molar Refractivity: 130.0±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 4.56
ACD/BCF (pH 5.5): 1732.78
ACD/KOC (pH 5.5): 7242.48
ACD/LogD (pH 7.4): 4.56
ACD/BCF (pH 7.4): 1729.70
ACD/KOC (pH 7.4): 7229.62
Polar Surface Area: 104 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 332.7±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  638.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  277.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-014  (Modified Grain method)
    Subcooled liquid VP: 7.02E-012 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):  0.01358
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.0398e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.509E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -15.001  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0215
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0619  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.3824  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0104
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7662
 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):  9.36E-010 Pa (7.02E-012 mm Hg)
  Log Koa (Koawin est  ): 20.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E+003 
       Octanol/air (Koa) model:  9.14E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.6393 E-12 cm3/molecule-sec
      Half-Life =     0.081 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.975 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.534E+004
      Log Koc:  4.404 

 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 = 3.590 (BCF = 3892)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.335E+013  hours   (2.223E+012 days)
    Half-Life from Model Lake :  5.82E+014  hours   (2.425E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       7.28e-006       1.95         1000       
   Water     1.84            4.32e+003    1000       
   Soil      69.2            8.64e+003    1000       
   Sediment  29              3.89e+004    0          
     Persistence Time: 1.14e+004 hr

Click to predict properties on the Chemicalize site


Advertisement