ChemSpider 2D Image | 5-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-2,3-dihydro-4H-pyran-4-one | C25H31NO4S

5-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-2,3-dihydro-4H-pyran-4-one

  • Molecular FormulaC25H31NO4S
  • Average mass441.583 Da
  • Monoisotopic mass441.197388 Da
  • ChemSpider ID414066

More details:

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

4H-Pyran-4-one, 5-[[4-amino-2-(1,1-dimethylethyl)-5-methylphenyl]thio]-2,3-dihydro-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl- [ACD/Index Name]
5-[(4-amino-2-tert-butyl-5-methylphenyl)sulfanyl]-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-2,3-dihydro-4H-pyran-4-one
5-{[4-Amino-5-methyl-2-(2-methyl-2-propanyl)phenyl]sulfanyl}-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-2,3-dihydro-4H-pyran-4-on [German] [ACD/IUPAC Name]
5-{[4-Amino-5-methyl-2-(2-methyl-2-propanyl)phenyl]sulfanyl}-6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-methyl-2,3-dihydro-4H-pyran-4-one [ACD/IUPAC Name]
5-{[4-Amino-5-méthyl-2-(2-méthyl-2-propanyl)phényl]sulfanyl}-6-hydroxy-2-[2-(4-hydroxyphényl)éthyl]-2-méthyl-2,3-dihydro-4H-pyran-4-one [French] [ACD/IUPAC Name]
(±)-3-(2-tert-Butyl-4-amino-5-methylphenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-methyl-5,6-dihydropyran-2-one
3-(4-Amino-2-tert-butyl-5-methyl-phenylsulfanyl)-4-hydroxy-6-[2-(4-hydroxy-phenyl)-ethyl]-6-methyl-5,6-dihydro-pyran-2-one
CHEMBL37755

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

AIDS071368 [DBID]
AIDS-071368 [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: 583.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.7±3.0 kJ/mol
Flash Point: 306.7±30.1 °C
Index of Refraction: 1.636
Molar Refractivity: 125.6±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.32
ACD/LogD (pH 5.5): 2.85
ACD/BCF (pH 5.5): 47.97
ACD/KOC (pH 5.5): 280.05
ACD/LogD (pH 7.4): 1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.90
Polar Surface Area: 118 Å2
Polarizability: 49.8±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 350.3±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) =  4.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.15E-017  (Modified Grain method)
    Subcooled liquid VP: 3.8E-014 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):  0.895
       log Kow used: 4.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.4344 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.39E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.291E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.51  (KowWin est)
  Log Kaw used:  -17.746  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.256
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0209
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6996  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7955  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1736
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0243
 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):  5.07E-012 Pa (3.8E-014 mm Hg)
  Log Koa (Koawin est  ): 22.256
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E+005 
       Octanol/air (Koa) model:  4.43E+009 
   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 = 337.7153 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.804 Min
   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
   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    :  1420
      Log Koc:  3.152 

 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 = 2.775 (BCF = 596.1)
       log Kow used: 4.51 (estimated)

 Volatilization from Water:
    Henry LC:  4.39E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.803E+016  hours   (1.168E+015 days)
    Half-Life from Model Lake : 3.057E+017  hours   (1.274E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              56.55  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    56.03  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       3.04e-006       0.589        1000       
   Water     3.57            4.32e+003    1000       
   Soil      90.9            8.64e+003    1000       
   Sediment  5.56            3.89e+004    0          
     Persistence Time: 8.59e+003 hr

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