ChemSpider 2D Image | 1-{2-[(2S,4S)-2-Isopropyl-4-phenyltetrahydro-2H-pyran-4-yl]ethyl}-2,5-pyrrolidinedione | C20H27NO3

1-{2-[(2S,4S)-2-Isopropyl-4-phenyltetrahydro-2H-pyran-4-yl]ethyl}-2,5-pyrrolidinedione

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID792508

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1-{2-[(2S,4S)-2-Isopropyl-4-phenyltetrahydro-2H-pyran-4-yl]ethyl}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-{2-[(2S,4S)-2-Isopropyl-4-phenyltetrahydro-2H-pyran-4-yl]ethyl}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{2-[(2S,4S)-2-Isopropyl-4-phényltétrahydro-2H-pyran-4-yl]éthyl}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[2-[(2S,4S)-tetrahydro-2-(1-methylethyl)-4-phenyl-2H-pyran-4-yl]ethyl]- [ACD/Index Name]

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

ZINC00488005 [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: 481.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.6±3.0 kJ/mol
Flash Point: 245.0±21.8 °C
Index of Refraction: 1.532
Molar Refractivity: 92.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 3.41
ACD/BCF (pH 5.5): 229.11
ACD/KOC (pH 5.5): 1701.88
ACD/LogD (pH 7.4): 3.41
ACD/BCF (pH 7.4): 229.11
ACD/KOC (pH 7.4): 1701.88
Polar Surface Area: 47 Å2
Polarizability: 36.7±0.5 10-24cm3
Surface Tension: 40.8±3.0 dyne/cm
Molar Volume: 298.6±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.94E-010  (Modified Grain method)
    Subcooled liquid VP: 2.05E-008 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):  4.153
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.781 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.025E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -8.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.800
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1875
   Biowin2 (Non-Linear Model)     :   0.0065
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2724  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0023
   Biowin6 (MITI Non-Linear Model):   0.0142
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8480
 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):  2.73E-006 Pa (2.05E-008 mm Hg)
  Log Koa (Koawin est  ): 12.800
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.1 
       Octanol/air (Koa) model:  1.55 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.9820 E-12 cm3/molecule-sec
      Half-Life =     0.173 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.071 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5445
      Log Koc:  3.736 

 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 = 2.273 (BCF = 187.4)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.782E+007  hours   (1.576E+006 days)
    Half-Life from Model Lake : 4.126E+008  hours   (1.719E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.0117          4.14         1000       
   Water     11.5            900          1000       
   Soil      86.5            1.8e+003     1000       
   Sediment  1.96            8.1e+003     0          
     Persistence Time: 1.79e+003 hr

Click to predict properties on the Chemicalize site


Advertisement