ChemSpider 2D Image | (S)-5-fluoro-2-(chinolin-8-sulfonylamino)-N-(1-phenylpropyl)benzamide | C25H22FN3O3S

(S)-5-fluoro-2-(chinolin-8-sulfonylamino)-N-(1-phenylpropyl)benzamide

  • Molecular FormulaC25H22FN3O3S
  • Average mass463.524 Da
  • Monoisotopic mass463.136597 Da
  • ChemSpider ID8157439

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(S)-5-fluoro-2-(chinolin-8-sulfonylamino)-N-(1-phenylpropyl)benzamide
2-[(8-Chinolinylsulfonyl)amino]-5-fluor-N-[(1S)-1-phenylpropyl]benzamid [German] [ACD/IUPAC Name]
478263-53-5 [RN]
5-Fluoro-N-[(1S)-1-phénylpropyl]-2-[(8-quinoléinylsulfonyl)amino]benzamide [French] [ACD/IUPAC Name]
5-Fluoro-N-[(1S)-1-phenylpropyl]-2-[(8-quinolinylsulfonyl)amino]benzamide [ACD/IUPAC Name]
Benzamide, 5-fluoro-N-[(1S)-1-phenylpropyl]-2-[(8-quinolinylsulfonyl)amino]- [ACD/Index Name]
5-FLUORO-2-(CHINOLIN-8-SULFONYLAMINO)-N-(1-PHENYLPROPYL)BENZAMIDE, (S)-
5-fluoro-N-[(1S)-1-phenylpropyl]-2-[(quinolin-8-ylsulfonyl)amino]benzamide

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

MIK843HIOQ [DBID]
UNII:MIK843HIOQ [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: 1.654
Molar Refractivity: 126.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.18
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1066.79
ACD/KOC (pH 5.5): 5080.38
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 363.29
ACD/KOC (pH 7.4): 1730.09
Polar Surface Area: 97 Å2
Polarizability: 50.1±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 344.9±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) =  4.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-015  (Modified Grain method)
    Subcooled liquid VP: 1.19E-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):  0.09554
       log Kow used: 4.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.33941 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.427E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.81  (KowWin est)
  Log Kaw used:  -15.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0551
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7357  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.4028  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3677
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8701
 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):  1.59E-010 Pa (1.19E-012 mm Hg)
  Log Koa (Koawin est  ): 20.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.89E+004 
       Octanol/air (Koa) model:  8.69E+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 =  36.8311 E-12 cm3/molecule-sec
      Half-Life =     0.290 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.485 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    :  1.172E+006
      Log Koc:  6.069 

 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 = 3.003 (BCF = 1008)
       log Kow used: 4.81 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.826E+014  hours   (1.178E+013 days)
    Half-Life from Model Lake : 3.083E+015  hours   (1.285E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              70.78  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.15  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       1.07e-005       6.97         1000       
   Water     3.2             4.32e+003    1000       
   Soil      86.7            8.64e+003    1000       
   Sediment  10.1            3.89e+004    0          
     Persistence Time: 9.05e+003 hr

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