Found 85 results

Search term: MF = 'C_{21}H_{22}O_{3}S'
ChemSpider 2D Image | 5-(Benzylsulfanyl)-6-hydroxy-2-phenyl-2-propyl-2,3-dihydro-4H-pyran-4-one | C21H22O3S

5-(Benzylsulfanyl)-6-hydroxy-2-phenyl-2-propyl-2,3-dihydro-4H-pyran-4-one

  • Molecular FormulaC21H22O3S
  • Average mass354.463 Da
  • Monoisotopic mass354.128967 Da
  • ChemSpider ID410909

More details:

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

4H-Pyran-4-one, 2,3-dihydro-6-hydroxy-2-phenyl-5-[(phenylmethyl)thio]-2-propyl- [ACD/Index Name]
5-(Benzylsulfanyl)-6-hydroxy-2-phenyl-2-propyl-2,3-dihydro-4H-pyran-4-on [German] [ACD/IUPAC Name]
5-(Benzylsulfanyl)-6-hydroxy-2-phenyl-2-propyl-2,3-dihydro-4H-pyran-4-one [ACD/IUPAC Name]
5-(Benzylsulfanyl)-6-hydroxy-2-phényl-2-propyl-2,3-dihydro-4H-pyran-4-one [French] [ACD/IUPAC Name]
3-Benzylsulfanyl-4-hydroxy-6-phenyl-6-propyl-5,6-dihydro-pyran-2-one
5,6-Dihydro-6-phenyl-6-propyl-4-hydroxy-3-[(phenylmethyl)thio]-2H-pyran-2-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL338010/

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

AIDS056937 [DBID]
AIDS-056937 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 474.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 77.7±3.0 kJ/mol
Flash Point: 240.7±28.7 °C
Index of Refraction: 1.631
Molar Refractivity: 102.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.71
ACD/LogD (pH 5.5): 3.44
ACD/BCF (pH 5.5): 137.65
ACD/KOC (pH 5.5): 598.34
ACD/LogD (pH 7.4): 1.68
ACD/BCF (pH 7.4): 2.37
ACD/KOC (pH 7.4): 10.32
Polar Surface Area: 72 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 55.0±5.0 dyne/cm
Molar Volume: 286.3±5.0 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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-012  (Modified Grain method)
    Subcooled liquid VP: 1.19E-010 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):  3.367
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.15702 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.538E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -11.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4692
   Biowin2 (Non-Linear Model)     :   0.0514
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3766  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2902  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1510
   Biowin6 (MITI Non-Linear Model):   0.0327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6874
 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-008 Pa (1.19E-010 mm Hg)
  Log Koa (Koawin est  ): 14.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  189 
       Octanol/air (Koa) model:  219 
   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 = 154.7547 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.829 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.500000 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.619 Hrs
   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    :  552.3
      Log Koc:  2.742 

 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 = 2.219 (BCF = 165.7)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.523E+009  hours   (2.718E+008 days)
    Half-Life from Model Lake : 7.115E+010  hours   (2.965E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       0.00995         1.02         1000       
   Water     12.6            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  1.82            8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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