ChemSpider 2D Image | (3R)-3-[(3S)-6,6-Dimethyl-4-oxotetrahydro-2H-pyran-3-yl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one | C18H23NO4

(3R)-3-[(3S)-6,6-Dimethyl-4-oxotetrahydro-2H-pyran-3-yl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC18H23NO4
  • Average mass317.379 Da
  • Monoisotopic mass317.162720 Da
  • ChemSpider ID729089

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R)-3-[(3S)-6,6-Dimethyl-4-oxotetrahydro-2H-pyran-3-yl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
(3R)-3-[(3S)-6,6-Dimethyl-4-oxotetrahydro-2H-pyran-3-yl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
(3R)-3-[(3S)-6,6-Diméthyl-4-oxotétrahydro-2H-pyran-3-yl]-3-hydroxy-1-propyl-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
2H-Indol-2-one, 1,3-dihydro-3-hydroxy-1-propyl-3-[(3S)-tetrahydro-6,6-dimethyl-4-oxo-2H-pyran-3-yl]-, (3R)- [ACD/Index Name]

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

ZINC00360784 [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: 547.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 87.0±3.0 kJ/mol
Flash Point: 285.0±30.1 °C
Index of Refraction: 1.564
Molar Refractivity: 85.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.51
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.98
ACD/KOC (pH 5.5): 264.24
ACD/LogD (pH 7.4): 1.92
ACD/BCF (pH 7.4): 16.98
ACD/KOC (pH 7.4): 264.17
Polar Surface Area: 67 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 47.9±3.0 dyne/cm
Molar Volume: 261.6±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) =  0.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  198.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.15E-011  (Modified Grain method)
    Subcooled liquid VP: 1.46E-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):  1785
       log Kow used: 0.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  95118 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Benzyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.030E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.86  (KowWin est)
  Log Kaw used:  -11.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0982
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9882  (months      )
   Biowin4 (Primary Survey Model) :   3.2564  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3338
   Biowin6 (MITI Non-Linear Model):   0.0769
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8184
 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):  1.95E-007 Pa (1.46E-009 mm Hg)
  Log Koa (Koawin est  ): 12.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  15.4 
       Octanol/air (Koa) model:  0.318 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.962 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  66.5463 E-12 cm3/molecule-sec
      Half-Life =     0.161 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.929 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.86 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.614E+009  hours   (3.172E+008 days)
    Half-Life from Model Lake : 8.306E+010  hours   (3.461E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.00118         3.86         1000       
   Water     44.8            1.44e+003    1000       
   Soil      55.1            2.88e+003    1000       
   Sediment  0.0934          1.3e+004     0          
     Persistence Time: 1.25e+003 hr

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