ChemSpider 2D Image | Luseogliflozin | C23H30O6S

Luseogliflozin

  • Molecular FormulaC23H30O6S
  • Average mass434.546 Da
  • Monoisotopic mass434.176300 Da
  • ChemSpider ID10161420
  • defined stereocentres - 5 of 5 defined stereocentres


More details:






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

(1S)-1,5-Anhydro-1-[5-(4-ethoxybenzyl)-2-methoxy-4-methylphenyl]-1-thio-D-glucitol [German] [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5-(4-ethoxybenzyl)-2-methoxy-4-methylphenyl]-1-thio-D-glucitol [ACD/IUPAC Name]
(1S)-1,5-Anhydro-1-[5-(4-éthoxybenzyl)-2-méthoxy-4-méthylphényl]-1-thio-D-glucitol [French] [ACD/IUPAC Name]
898537-18-3 [RN]
9292
C596HWF74Z
D-Glucitol, 1,5-anhydro-1-C-[5-[(4-ethoxyphenyl)methyl]-2-methoxy-4-methylphenyl]-1-thio-, (1S)- [ACD/Index Name]
Lusefi [Trade name]
Luseogliflozin [INN]
luseogliflozina [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 624.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 331.5±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 118.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.43
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 128.89
ACD/KOC (pH 5.5): 1127.46
ACD/LogD (pH 7.4): 3.08
ACD/BCF (pH 7.4): 128.89
ACD/KOC (pH 7.4): 1127.46
Polar Surface Area: 125 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 51.9±3.0 dyne/cm
Molar Volume: 339.8±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) =  3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-017  (Modified Grain method)
    Subcooled liquid VP: 4.42E-015 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):  3.618
       log Kow used: 3.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.77 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.707E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.18  (KowWin est)
  Log Kaw used:  -14.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.5487
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6128  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7558  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6291
   Biowin6 (MITI Non-Linear Model):   0.1405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7408
 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):  5.89E-013 Pa (4.42E-015 mm Hg)
  Log Koa (Koawin est  ): 17.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.09E+006 
       Octanol/air (Koa) model:  1.28E+005 
   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 = 195.1797 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.658 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  8888
      Log Koc:  3.949 

 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 = 1.095 (BCF = 12.45)
       log Kow used: 3.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.721E+013  hours   (7.173E+011 days)
    Half-Life from Model Lake : 1.878E+014  hours   (7.825E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               7.55  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.41  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       0.0428          1.32         1000       
   Water     17              900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.583           8.1e+003     0          
     Persistence Time: 1.18e+003 hr




                    

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