ChemSpider 2D Image | 2-Fluoro-N-{2-methoxy-5-[(4-pyridinylmethyl)sulfamoyl]phenyl}benzamide | C20H18FN3O4S

2-Fluoro-N-{2-methoxy-5-[(4-pyridinylmethyl)sulfamoyl]phenyl}benzamide

  • Molecular FormulaC20H18FN3O4S
  • Average mass415.438 Da
  • Monoisotopic mass415.100189 Da
  • ChemSpider ID4959728

More details:

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

2-Fluor-N-{2-methoxy-5-[(4-pyridinylmethyl)sulfamoyl]phenyl}benzamid [German] [ACD/IUPAC Name]
2-Fluoro-N-{2-methoxy-5-[(4-pyridinylmethyl)sulfamoyl]phenyl}benzamide [ACD/IUPAC Name]
2-Fluoro-N-{2-méthoxy-5-[(4-pyridinylméthyl)sulfamoyl]phényl}benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-fluoro-N-[2-methoxy-5-[[(4-pyridinylmethyl)amino]sulfonyl]phenyl]- [ACD/Index Name]
2-fluoro-N-(2-methoxy-5-{[(4-pyridinylmethyl)amino]sulfonyl}phenyl)benzamide
2-FLUORO-N-(2-METHOXY-5-{[(PYRIDIN-4-YL)METHYL]SULFAMOYL}PHENYL)BENZAMIDE
2-fluoro-N-{2-methoxy-5-[(pyridin-4-ylmethyl)sulfamoyl]phenyl}benzamide
2-Fluoro-N-{2-methoxy-5-[(pyridin-4-ylmethyl)-sulfamoyl]-phenyl}-benzamide

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

BAS 12637970 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 105.9±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.55
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 31.87
ACD/KOC (pH 5.5): 375.54
ACD/LogD (pH 7.4): 2.48
ACD/BCF (pH 7.4): 44.70
ACD/KOC (pH 7.4): 526.71
Polar Surface Area: 106 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 58.5±3.0 dyne/cm
Molar Volume: 301.0±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) =  2.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  604.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  261.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.45E-013  (Modified Grain method)
    Subcooled liquid VP: 5.61E-011 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):  373.2
       log Kow used: 2.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  57.174 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.124E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.48  (KowWin est)
  Log Kaw used:  -16.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.684
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0727
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5477  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5256  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1829
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0493
 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):  7.48E-009 Pa (5.61E-011 mm Hg)
  Log Koa (Koawin est  ): 18.684
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  401 
       Octanol/air (Koa) model:  1.19E+006 
   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 =  15.0667 E-12 cm3/molecule-sec
      Half-Life =     0.710 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.519 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    :  2.353E+004
      Log Koc:  4.372 

 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 = 1.210 (BCF = 16.21)
       log Kow used: 2.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   7.8E+014  hours   (3.25E+013 days)
    Half-Life from Model Lake : 8.509E+015  hours   (3.545E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.04  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.94  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       1.28e-007       17           1000       
   Water     12.6            4.32e+003    1000       
   Soil      87.3            8.64e+003    1000       
   Sediment  0.109           3.89e+004    0          
     Persistence Time: 4.63e+003 hr

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