ChemSpider 2D Image | Sonepiprazole | C21H27N3O3S


  • Molecular FormulaC21H27N3O3S
  • Average mass401.522 Da
  • Monoisotopic mass401.177307 Da
  • ChemSpider ID117441
  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-(4-{2-[(1S)-3,4-Dihydro-1H-isochromen-1-yl]ethyl}-1-piperazinyl)benzenesulfonamide [ACD/IUPAC Name]
4-(4-{2-[(1S)-3,4-Dihydro-1H-isochromén-1-yl]éthyl}-1-pipérazinyl)benzènesulfonamide [French] [ACD/IUPAC Name]
4-(4-{2-[(1S)-3,4-Dihydro-1H-isochromen-1-yl]ethyl}-1-piperazinyl)benzolsulfonamid [German] [ACD/IUPAC Name]
Benzenesulfonamide, 4-(4-(2-(3,4-dihydro-1H-2-benzopyran-1-yl)ethyl)-1-piperazinyl)-, (S)-
Benzenesulfonamide, 4-[4-[2-[(1S)-3,4-dihydro-1H-2-benzopyran-1-yl]ethyl]-1-piperazinyl]- [ACD/Index Name]
Sonepiprazol [Spanish] [INN]
Sonepiprazole [INN]
Sonépiprazole [French] [INN]
Sonepiprazolum [Latin] [INN]

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

U 101387 [DBID]
U-101387 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 613.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.8 mmHg at 25°C
Enthalpy of Vaporization: 91.1±3.0 kJ/mol
Flash Point: 325.1±34.3 °C
Index of Refraction: 1.604
Molar Refractivity: 111.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): 0.91
ACD/BCF (pH 5.5): 1.37
ACD/KOC (pH 5.5): 18.06
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 23.97
ACD/KOC (pH 7.4): 315.79
Polar Surface Area: 84 Å2
Polarizability: 44.0±0.5 10-24cm3
Surface Tension: 49.5±3.0 dyne/cm
Molar Volume: 322.6±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-011  (Modified Grain method)
    Subcooled liquid VP: 2.41E-009 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):  262.5
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  498.55 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.878E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -13.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.610
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1468
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7187  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6142  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4528
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9711
 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):  3.21E-007 Pa (2.41E-009 mm Hg)
  Log Koa (Koawin est  ): 15.610
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34 
       Octanol/air (Koa) model:  1E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 182.8291 E-12 cm3/molecule-sec
      Half-Life =     0.059 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.702 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.744E+004
      Log Koc:  4.241 

 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 = 1.162 (BCF = 14.53)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.425E+011  hours   (3.094E+010 days)
    Half-Life from Model Lake :   8.1E+012  hours   (3.375E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.89  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.79  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       2.77e-006       1.4          1000       
   Water     13.6            4.32e+003    1000       
   Soil      86.3            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 4.4e+003 hr


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