ChemSpider 2D Image | (6S)-6-[2-(4-Aminophenyl)ethyl]-4-hydroxy-3-{[4-(hydroxymethyl)-5-methyl-2-(2-methyl-2-propanyl)phenyl]sulfanyl}-6-isopropyl-5,6-dihydro-2H-pyran-2-one | C28H37NO4S

(6S)-6-[2-(4-Aminophenyl)ethyl]-4-hydroxy-3-{[4-(hydroxymethyl)-5-methyl-2-(2-methyl-2-propanyl)phenyl]sulfanyl}-6-isopropyl-5,6-dihydro-2H-pyran-2-one

  • Molecular FormulaC28H37NO4S
  • Average mass483.663 Da
  • Monoisotopic mass483.244324 Da
  • ChemSpider ID18993509

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(6S)-6-[2-(4-Aminophenyl)ethyl]-4-hydroxy-3-{[4-(hydroxymethyl)-5-methyl-2-(2-methyl-2-propanyl)phenyl]sulfanyl}-6-isopropyl-5,6-dihydro-2H-pyran-2-on [German] [ACD/IUPAC Name]
(6S)-6-[2-(4-Aminophenyl)ethyl]-4-hydroxy-3-{[4-(hydroxymethyl)-5-methyl-2-(2-methyl-2-propanyl)phenyl]sulfanyl}-6-isopropyl-5,6-dihydro-2H-pyran-2-one [ACD/IUPAC Name]
(6S)-6-[2-(4-Aminophényl)éthyl]-4-hydroxy-3-{[4-(hydroxyméthyl)-5-méthyl-2-(2-méthyl-2-propanyl)phényl]sulfanyl}-6-isopropyl-5,6-dihydro-2H-pyran-2-one [French] [ACD/IUPAC Name]
207736-05-8 [RN]
2H-Pyran-2-one, 6-(2-(4-aminophenyl)ethyl)-3-((2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl)thio)-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-, (6S)-
2H-Pyran-2-one, 6-[2-(4-aminophenyl)ethyl]-3-[[2-(1,1-dimethylethyl)-4-(hydroxymethyl)-5-methylphenyl]thio]-5,6-dihydro-4-hydroxy-6-(1-methylethyl)-, (6S)- [ACD/Index Name]
(2S)-2-[2-(4-aminophenyl)ethyl]-5-[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl-4-hydroxy-2-propan-2-yl-3H-pyran-6-one
(6S)-6-[2-(4-aminophenyl)ethyl]-3-{[2-tert-butyl-4-(hydroxymethyl)-5-methylphenyl]sulfanyl}-4-hydroxy-6-(propan-2-yl)-5,6-dihydro-2H-pyran-2-one
CAS-207736-05-8

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

CI-1029 [DBID]
VDH375TRL9 [DBID]
PD 178390 [DBID]
UNII:VDH375TRL9 [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: 655.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.4±3.0 kJ/mol
Flash Point: 350.0±31.5 °C
Index of Refraction: 1.616
Molar Refractivity: 139.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 4
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.64
ACD/BCF (pH 5.5): 184.07
ACD/KOC (pH 5.5): 695.75
ACD/LogD (pH 7.4): 1.96
ACD/BCF (pH 7.4): 3.83
ACD/KOC (pH 7.4): 14.49
Polar Surface Area: 118 Å2
Polarizability: 55.3±0.5 10-24cm3
Surface Tension: 56.4±5.0 dyne/cm
Molar Volume: 399.3±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) =  5.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  676.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.04E-019  (Modified Grain method)
    Subcooled liquid VP: 1.05E-016 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):  0.008178
       log Kow used: 5.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0064004 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aromatic Amines
       Benzyl Alcohols
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.093E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.91  (KowWin est)
  Log Kaw used:  -13.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5167
   Biowin2 (Non-Linear Model)     :   0.1489
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8816  (months      )
   Biowin4 (Primary Survey Model) :   3.0855  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0833
   Biowin6 (MITI Non-Linear Model):   0.0026
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4040
 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):  1.4E-014 Pa (1.05E-016 mm Hg)
  Log Koa (Koawin est  ): 19.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.14E+008 
       Octanol/air (Koa) model:  2.73E+006 
   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 = 228.2303 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.562 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  8527
      Log Koc:  3.931 

 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 = 3.200 (BCF = 1586)
       log Kow used: 5.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.193E+011  hours   (2.997E+010 days)
    Half-Life from Model Lake : 7.847E+012  hours   (3.27E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              91.73  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    90.96  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       0.0133          1.07         1000       
   Water     3.31            1.44e+003    1000       
   Soil      39.2            2.88e+003    1000       
   Sediment  57.4            1.3e+004     0          
     Persistence Time: 3.67e+003 hr

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