ChemSpider 2D Image | 1-{2-[2-Isopropyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-2,5-pyrrolidinedione | C19H33NO3

1-{2-[2-Isopropyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-2,5-pyrrolidinedione

  • Molecular FormulaC19H33NO3
  • Average mass323.470 Da
  • Monoisotopic mass323.246033 Da
  • ChemSpider ID2592791

More details:

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

1-{2-[2-Isopropyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
1-{2-[2-Isopropyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-2,5-pyrrolidinedione [ACD/IUPAC Name]
1-{2-[2-Isopropyl-4-(3-méthylbutyl)tétrahydro-2H-pyran-4-yl]éthyl}-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
2,5-Pyrrolidinedione, 1-[2-[tetrahydro-4-(3-methylbutyl)-2-(1-methylethyl)-2H-pyran-4-yl]ethyl]- [ACD/Index Name]
1-[2-[(2R,4R)-4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]pyrrolidine-2,5-dione
1-[2-[4-(3-methylbutyl)-2-propan-2-yloxan-4-yl]ethyl]pyrrolidine-2,5-dione
1-{2-[(2R,4R)-4-(3-methylbutyl)-2-(propan-2-yl)tetrahydro-2H-pyran-4-yl]ethyl}pyrrolidine-2,5-dione
1-{2-[(2S,4R)-4-(3-methylbutyl)-2-(propan-2-yl)tetrahydro-2H-pyran-4-yl]ethyl}pyrrolidine-2,5-dione
1-{2-[(2S,4S)-4-(3-methylbutyl)-2-(propan-2-yl)tetrahydro-2H-pyran-4-yl]ethyl}pyrrolidine-2,5-dione
859141-37-0 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 441.3±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 220.7±21.2 °C
    Index of Refraction: 1.479
    Molar Refractivity: 91.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 3.53
    ACD/LogD (pH 5.5): 3.97
    ACD/BCF (pH 5.5): 617.12
    ACD/KOC (pH 5.5): 3459.00
    ACD/LogD (pH 7.4): 3.97
    ACD/BCF (pH 7.4): 617.12
    ACD/KOC (pH 7.4): 3459.00
    Polar Surface Area: 47 Å2
    Polarizability: 36.2±0.5 10-24cm3
    Surface Tension: 34.4±3.0 dyne/cm
    Molar Volume: 321.9±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.02E-009  (Modified Grain method)
    Subcooled liquid VP: 1.4E-007 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):  1.197
       log Kow used: 4.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.183E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -7.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.760
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0623
   Biowin2 (Non-Linear Model)     :   0.0012
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2635  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0279
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8620
 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):  1.87E-005 Pa (1.4E-007 mm Hg)
  Log Koa (Koawin est  ): 11.760
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.161 
       Octanol/air (Koa) model:  0.141 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.853 
       Mackay model           :  0.928 
       Octanol/air (Koa) model:  0.919 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.2331 E-12 cm3/molecule-sec
      Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.030 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.89 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2343
      Log Koc:  3.370 

 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 = 2.792 (BCF = 619.4)
       log Kow used: 4.54 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.313E+005  hours   (3.047E+004 days)
    Half-Life from Model Lake : 7.978E+006  hours   (3.324E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       0.0528          4.06         1000       
   Water     11.7            900          1000       
   Soil      78.9            1.8e+003     1000       
   Sediment  9.4             8.1e+003     0          
     Persistence Time: 1.62e+003 hr

    Click to predict properties on the Chemicalize site


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