ChemSpider 2D Image | (2S,3R)-3-(4-Hydroxyphenyl)-2-{4-[2-(1-piperidinyl)ethoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol | C27H29NO4S

(2S,3R)-3-(4-Hydroxyphenyl)-2-{4-[2-(1-piperidinyl)ethoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol

  • Molecular FormulaC27H29NO4S
  • Average mass463.589 Da
  • Monoisotopic mass463.181732 Da
  • ChemSpider ID395335

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S,3R)-2-(4-(2-(PIPERIDIN-1-YL)ETHOXY)PHENYL)-2,3-DIHYDRO-3-(4-HYDROXYPHENYL)BENZO[B][1,4]OXATHIIN-6-OL
(2S,3R)-3-(4-Hydroxyphenyl)-2-{4-[2-(1-piperidinyl)ethoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol [German] [ACD/IUPAC Name]
(2S,3R)-3-(4-Hydroxyphenyl)-2-{4-[2-(1-piperidinyl)ethoxy]phenyl}-2,3-dihydro-1,4-benzoxathiin-6-ol [ACD/IUPAC Name]
(2S,3R)-3-(4-Hydroxyphényl)-2-{4-[2-(1-pipéridinyl)éthoxy]phényl}-2,3-dihydro-1,4-benzoxathiin-6-ol [French] [ACD/IUPAC Name]
1,4-Benzoxathiin-6-ol, 2,3-dihydro-3-(4-hydroxyphenyl)-2-[4-[2-(1-piperidinyl)ethoxy]phenyl]-, (2S,3R)- [ACD/Index Name]
CHEMBL304552
COMPOUND 4-D
E4D

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

Density: 1.3±0.1 g/cm3
Boiling Point: 672.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 102.3±3.0 kJ/mol
Flash Point: 360.3±31.5 °C
Index of Refraction: 1.642
Molar Refractivity: 132.2±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.93
ACD/LogD (pH 5.5): 2.04
ACD/BCF (pH 5.5): 4.38
ACD/KOC (pH 5.5): 15.84
ACD/LogD (pH 7.4): 3.59
ACD/BCF (pH 7.4): 157.94
ACD/KOC (pH 7.4): 570.63
Polar Surface Area: 87 Å2
Polarizability: 52.4±0.5 10-24cm3
Surface Tension: 54.6±3.0 dyne/cm
Molar Volume: 366.1±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) =  6.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.56E-016  (Modified Grain method)
    Subcooled liquid VP: 3.12E-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):  0.3492
       log Kow used: 6.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.16442 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.321E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.01  (KowWin est)
  Log Kaw used:  -18.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.334
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8170
   Biowin2 (Non-Linear Model)     :   0.6263
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9164  (months      )
   Biowin4 (Primary Survey Model) :   3.1245  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0354
   Biowin6 (MITI Non-Linear Model):   0.0150
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2529
 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):  4.16E-011 Pa (3.12E-013 mm Hg)
  Log Koa (Koawin est  ): 24.334
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.21E+004 
       Octanol/air (Koa) model:  5.3E+011 
   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 = 362.4649 E-12 cm3/molecule-sec
      Half-Life =     0.030 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.247 Min
   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    :  3.576E+007
      Log Koc:  7.553 

 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 = 3.927 (BCF = 8459)
       log Kow used: 6.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.087E+017  hours   (4.528E+015 days)
    Half-Life from Model Lake : 1.186E+018  hours   (4.94E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              92.20  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.43  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       1.57e-007       0.708        1000       
   Water     2.37            1.44e+003    1000       
   Soil      50.2            2.88e+003    1000       
   Sediment  47.5            1.3e+004     0          
     Persistence Time: 5.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement