ChemSpider 2D Image | Sergliflozin | C20H24O7

Sergliflozin

  • Molecular FormulaC20H24O7
  • Average mass376.400 Da
  • Monoisotopic mass376.152191 Da
  • ChemSpider ID8353031

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

2-(4-Methoxybenzyl)phenyl β-D-glucopyranoside [ACD/IUPAC Name]
2-(4-Methoxybenzyl)phenyl-β-D-glucopyranosid [German] [ACD/IUPAC Name]
360775-96-8 [RN]
Sergliflozin
β-D-Glucopyranoside de 2-(4-méthoxybenzyl)phényle [French] [ACD/IUPAC Name]
β-D-Glucopyranoside, 2-[(4-methoxyphenyl)methyl]phenyl [ACD/Index Name]
(2S,3R,4S,5S,6R)-2-(2-(4-methoxybenzyl)phenoxy)-6-(hydroxymethyl)-tetrahydro-2H-pyran-3,4,5-triol
2-[(4-methoxyphenyl)methyl]phenyl ??-D-glucopyranoside
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL270766/
O-glucoside, 4a
More...

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

AR34521QFL [DBID]
UNII:AR34521QFL [DBID]
UNII-AR34521QFL [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: 590.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.7±3.0 kJ/mol
Flash Point: 311.1±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 98.0±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.24
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 5.61
ACD/KOC (pH 5.5): 119.52
ACD/LogD (pH 7.4): 1.29
ACD/BCF (pH 7.4): 5.61
ACD/KOC (pH 7.4): 119.52
Polar Surface Area: 109 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 279.9±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-015  (Modified Grain method)
    Subcooled liquid VP: 2.54E-013 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):  181.8
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18628 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.06E-018  atm-m3/mole
   Group Method:   2.81E-025  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.378E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -15.606  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.216
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1744
   Biowin2 (Non-Linear Model)     :   0.9777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8075  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8984  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7509
   Biowin6 (MITI Non-Linear Model):   0.2409
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7244
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  3.39E-011 Pa (2.54E-013 mm Hg)
  Log Koa (Koawin est  ): 17.216
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.86E+004 
       Octanol/air (Koa) model:  4.04E+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 = 116.1968 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.105 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    :  91.56
      Log Koc:  1.962 

 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 = -0.113 (BCF = 0.7708)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  6.06E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.874E+014  hours   (7.81E+012 days)
    Half-Life from Model Lake : 2.045E+015  hours   (8.52E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000688        2.21         1000       
   Water     27.7            360          1000       
   Soil      72.2            720          1000       
   Sediment  0.0701          3.24e+003    0          
     Persistence Time: 663 hr

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