ChemSpider 2D Image | 3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1-(1-pyrrolidinyl)-1-butanone | C21H31NO2

3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1-(1-pyrrolidinyl)-1-butanone

  • Molecular FormulaC21H31NO2
  • Average mass329.476 Da
  • Monoisotopic mass329.235474 Da
  • ChemSpider ID3023486

More details:

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

1-Butanone, 4-phenyl-1-(1-pyrrolidinyl)-3-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)- [ACD/Index Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1-(1-pyrrolidinyl)-1-butanon [German] [ACD/IUPAC Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1-(1-pyrrolidinyl)-1-butanone [ACD/IUPAC Name]
3-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-4-phényl-1-(1-pyrrolidinyl)-1-butanone [French] [ACD/IUPAC Name]
3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-4-phenyl-1-(pyrrolidin-1-yl)butan-1-one
1-[3-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-4-phenylbutanoyl]pyrrolidine
3-(2,2-dimethyloxan-4-yl)-4-phenyl-1-pyrrolidin-1-ylbutan-1-one
692276-67-8 [RN]

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

ChemDiv2_001226 [DBID]
EU-0082183 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 481.1±28.0 °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: 244.8±24.0 °C
    Index of Refraction: 1.528
    Molar Refractivity: 96.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.73
    ACD/LogD (pH 5.5): 4.20
    ACD/BCF (pH 5.5): 924.80
    ACD/KOC (pH 5.5): 4620.61
    ACD/LogD (pH 7.4): 4.20
    ACD/BCF (pH 7.4): 924.81
    ACD/KOC (pH 7.4): 4620.61
    Polar Surface Area: 30 Å2
    Polarizability: 38.4±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 314.7±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) =  4.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  426.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  158.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.24E-008  (Modified Grain method)
    Subcooled liquid VP: 1.91E-006 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):  0.5534
       log Kow used: 4.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.538 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.12E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.455E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.89  (KowWin est)
  Log Kaw used:  -9.062  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4523
   Biowin2 (Non-Linear Model)     :   0.1474
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1432  (months      )
   Biowin4 (Primary Survey Model) :   3.3510  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0631
   Biowin6 (MITI Non-Linear Model):   0.0311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8037
 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):  0.000255 Pa (1.91E-006 mm Hg)
  Log Koa (Koawin est  ): 13.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0118 
       Octanol/air (Koa) model:  22 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.298 
       Mackay model           :  0.485 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7514 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.113 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.392 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.705E+004
      Log Koc:  4.432 

 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 = 3.062 (BCF = 1153)
       log Kow used: 4.89 (estimated)

 Volatilization from Water:
    Henry LC:  2.12E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.013E+007  hours   (2.089E+006 days)
    Half-Life from Model Lake : 5.469E+008  hours   (2.279E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              73.92  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    73.26  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       0.00013         4.23         1000       
   Water     6.57            1.44e+003    1000       
   Soil      77.7            2.88e+003    1000       
   Sediment  15.7            1.3e+004     0          
     Persistence Time: 3.38e+003 hr

    Click to predict properties on the Chemicalize site


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