ChemSpider 2D Image | N-sec-Butyl-2-{[N-(4-fluorophenyl)-N-(phenylsulfonyl)glycyl]amino}benzamide | C25H26FN3O4S

N-sec-Butyl-2-{[N-(4-fluorophenyl)-N-(phenylsulfonyl)glycyl]amino}benzamide

  • Molecular FormulaC25H26FN3O4S
  • Average mass483.555 Da
  • Monoisotopic mass483.162811 Da
  • ChemSpider ID3829724

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

Benzamide, 2-[[2-[(4-fluorophenyl)(phenylsulfonyl)amino]acetyl]amino]-N-(1-methylpropyl)- [ACD/Index Name]
N-(butan-2-yl)-2-{[N-(4-fluorophenyl)-N-(phenylsulfonyl)glycyl]amino}benzamide
N-sec-Butyl-2-{[N-(4-fluorophenyl)-N-(phenylsulfonyl)glycyl]amino}benzamide [ACD/IUPAC Name]
N-sec-Butyl-2-{[N-(4-fluorophényl)-N-(phénylsulfonyl)glycyl]amino}benzamide [French] [ACD/IUPAC Name]
N-sec-Butyl-2-{[N-(4-fluorphenyl)-N-(phenylsulfonyl)glycyl]amino}benzamid [German] [ACD/IUPAC Name]
2-[[2-[N-(benzenesulfonyl)-4-fluoroanilino]acetyl]amino]-N-butan-2-ylbenzamide
2-{2-[Benzenesulfonyl-(4-fluoro-phenyl)-amino]-acetylamino}-N-sec-butyl-benzamide
2-{2-[N-(4-FLUOROPHENYL)BENZENESULFONAMIDO]ACETAMIDO}-N-(SEC-BUTYL)BENZAMIDE
664315-85-9 [RN]
LUKWEEIEEDAOMX-UHFFFAOYSA-N
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AH-487/41801265 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.616
    Molar Refractivity: 128.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.42
    ACD/LogD (pH 5.5): 3.76
    ACD/BCF (pH 5.5): 424.38
    ACD/KOC (pH 5.5): 2645.76
    ACD/LogD (pH 7.4): 3.76
    ACD/BCF (pH 7.4): 424.38
    ACD/KOC (pH 7.4): 2645.75
    Polar Surface Area: 104 Å2
    Polarizability: 51.1±0.5 10-24cm3
    Surface Tension: 55.7±3.0 dyne/cm
    Molar Volume: 369.0±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  712.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  311.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.71E-017  (Modified Grain method)
    Subcooled liquid VP: 7.8E-014 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):  0.06237
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026149 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.805E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -11.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.774
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2557
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6372  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.5793  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3000
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5951
 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):  1.04E-011 Pa (7.8E-014 mm Hg)
  Log Koa (Koawin est  ): 16.774
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E+005 
       Octanol/air (Koa) model:  1.46E+004 
   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 =  39.2081 E-12 cm3/molecule-sec
      Half-Life =     0.273 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.274 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    :  2.041E+005
      Log Koc:  5.310 

 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 = 3.055 (BCF = 1136)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.127E+010  hours   (1.719E+009 days)
    Half-Life from Model Lake : 4.502E+011  hours   (1.876E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.0362          6.55         1000       
   Water     4.25            4.32e+003    1000       
   Soil      79.9            8.64e+003    1000       
   Sediment  15.8            3.89e+004    0          
     Persistence Time: 6.2e+003 hr

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