ChemSpider 2D Image | 4-{[(2R)-2-Hydroxypropyl]amino}-2,2-dimethyl-7-pentyl-2,3-dihydro-5H-thiochromen-5-one | C19H29NO2S

4-{[(2R)-2-Hydroxypropyl]amino}-2,2-dimethyl-7-pentyl-2,3-dihydro-5H-thiochromen-5-one

  • Molecular FormulaC19H29NO2S
  • Average mass335.504 Da
  • Monoisotopic mass335.191895 Da
  • ChemSpider ID4589333

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-{[(2R)-2-Hydroxypropyl]amino}-2,2-dimethyl-7-pentyl-2,3-dihydro-5H-thiochromen-5-on [German] [ACD/IUPAC Name]
4-{[(2R)-2-Hydroxypropyl]amino}-2,2-dimethyl-7-pentyl-2,3-dihydro-5H-thiochromen-5-one [ACD/IUPAC Name]
4-{[(2R)-2-Hydroxypropyl]amino}-2,2-diméthyl-7-pentyl-2,3-dihydro-5H-thiochromén-5-one [French] [ACD/IUPAC Name]
5H-1-Benzothiopyran-5-one, 2,3-dihydro-4-[[(2R)-2-hydroxypropyl]amino]-2,2-dimethyl-7-pentyl- [ACD/Index Name]
(R)-3,4-Dihydro-2,2-dimethyl-4-((2-hydroxypropyl)imino)-7-pentyl-2H-1-benzothiopyran-5-ol
129783-67-1 [RN]
2H-1-Benzothiopyran-5-ol, 3,4-dihydro-2,2-dimethyl-4-((2-hydroxypropyl)imino)-7-pentyl-, (R)-
4-{[(2R)-2-HYDROXYPROPYL]AMINO}-2,2-DIMETHYL-7-PENTYL-3H-1-BENZOTHIOPYRAN-5-ONE

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

FCE 23819 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 502.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 88.8±6.0 kJ/mol
Flash Point: 257.5±30.1 °C
Index of Refraction: 1.568
Molar Refractivity: 98.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.65
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2734.04
ACD/KOC (pH 5.5): 9539.59
ACD/LogD (pH 7.4): 4.93
ACD/BCF (pH 7.4): 3262.86
ACD/KOC (pH 7.4): 11384.74
Polar Surface Area: 75 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 45.1±5.0 dyne/cm
Molar Volume: 299.9±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.37E-010  (Modified Grain method)
    Subcooled liquid VP: 7E-009 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):  55.69
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.61E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.086E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -11.639  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8317
   Biowin2 (Non-Linear Model)     :   0.5349
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7059  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6298  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3239
   Biowin6 (MITI Non-Linear Model):   0.0579
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5190
 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):  9.33E-007 Pa (7E-009 mm Hg)
  Log Koa (Koawin est  ): 15.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21 
       Octanol/air (Koa) model:  512 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 167.5426 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.766 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.402500 E-17 cm3/molecule-sec
      Half-Life =     0.179 Days (at 7E11 mol/cm3)
      Half-Life =      4.296 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2299
      Log Koc:  3.361 

 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 = 2.132 (BCF = 135.7)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  5.61E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.912E+010  hours   (7.965E+008 days)
    Half-Life from Model Lake : 2.085E+011  hours   (8.689E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       6.61e-005       1.13         1000       
   Water     11.4            900          1000       
   Soil      87.4            1.8e+003     1000       
   Sediment  1.26            8.1e+003     0          
     Persistence Time: 1.85e+003 hr

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