ChemSpider 2D Image | 2-[2-Isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]-1-(1-pyrrolidinyl)ethanone | C21H31NO3

2-[2-Isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]-1-(1-pyrrolidinyl)ethanone

  • Molecular FormulaC21H31NO3
  • Average mass345.476 Da
  • Monoisotopic mass345.230408 Da
  • ChemSpider ID3046949

More details:

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

2-[2-Isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]-1-(1-pyrrolidinyl)ethanon [German] [ACD/IUPAC Name]
2-[2-Isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]-1-(1-pyrrolidinyl)ethanone [ACD/IUPAC Name]
2-[2-Isopropyl-4-(2-méthoxyphényl)tétrahydro-2H-pyran-4-yl]-1-(1-pyrrolidinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(1-pyrrolidinyl)-2-[tetrahydro-4-(2-methoxyphenyl)-2-(1-methylethyl)-2H-pyran-4-yl]- [ACD/Index Name]
1-{[4-(2-methoxyphenyl)-2-(1-methylethyl)tetrahydro-2H-pyran-4-yl]acetyl}pyrrolidine
2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone
2-[2-ISOPROPYL-4-(2-METHOXYPHENYL)OXAN-4-YL]-1-(PYRROLIDIN-1-YL)ETHANONE
2-[4-(2-METHOXYPHENYL)-2-(PROPAN-2-YL)OXAN-4-YL]-1-(PYRROLIDIN-1-YL)ETHAN-1-ONE
2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-pyrrolidin-1-ylethanone
671771-44-1 [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 501.5±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 77.0±3.0 kJ/mol
    Flash Point: 257.1±25.9 °C
    Index of Refraction: 1.523
    Molar Refractivity: 98.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 3.63
    ACD/LogD (pH 5.5): 3.88
    ACD/BCF (pH 5.5): 522.11
    ACD/KOC (pH 5.5): 3068.85
    ACD/LogD (pH 7.4): 3.88
    ACD/BCF (pH 7.4): 522.11
    ACD/KOC (pH 7.4): 3068.85
    Polar Surface Area: 39 Å2
    Polarizability: 39.2±0.5 10-24cm3
    Surface Tension: 39.1±3.0 dyne/cm
    Molar Volume: 323.3±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) =  4.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  438.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.99E-008  (Modified Grain method)
    Subcooled liquid VP: 9.66E-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):  0.9942
       log Kow used: 4.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.808 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.45E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.367E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.48  (KowWin est)
  Log Kaw used:  -10.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3938
   Biowin2 (Non-Linear Model)     :   0.1081
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1026  (months      )
   Biowin4 (Primary Survey Model) :   3.4687  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2586
   Biowin6 (MITI Non-Linear Model):   0.0722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.7062
 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):  0.000129 Pa (9.66E-007 mm Hg)
  Log Koa (Koawin est  ): 14.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0233 
       Octanol/air (Koa) model:  192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.457 
       Mackay model           :  0.651 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  83.3927 E-12 cm3/molecule-sec
      Half-Life =     0.128 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.539 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.554 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.164E+004
      Log Koc:  4.066 

 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 = 2.746 (BCF = 557.1)
       log Kow used: 4.48 (estimated)

 Volatilization from Water:
    Henry LC:  9.45E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.152E+009  hours   (4.798E+007 days)
    Half-Life from Model Lake : 1.256E+010  hours   (5.235E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              54.97  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    54.46  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       8.71e-006       3.08         1000       
   Water     7.72            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  7.28            1.3e+004     0          
     Persistence Time: 3.08e+003 hr

    Click to predict properties on the Chemicalize site


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