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ChemSpider 2D Image | [4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl](1-pyrrolidinyl)methanone | C17H23NO3

[4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl](1-pyrrolidinyl)methanone

  • Molecular FormulaC17H23NO3
  • Average mass289.369 Da
  • Monoisotopic mass289.167786 Da
  • ChemSpider ID846665

More details:






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

[4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl](1-pyrrolidinyl)methanon [German] [ACD/IUPAC Name]
[4-(4-Methoxyphenyl)tetrahydro-2H-pyran-4-yl](1-pyrrolidinyl)methanone [ACD/IUPAC Name]
[4-(4-Méthoxyphényl)tétrahydro-2H-pyran-4-yl](1-pyrrolidinyl)méthanone [French] [ACD/IUPAC Name]
Methanone, 1-pyrrolidinyl[tetrahydro-4-(4-methoxyphenyl)-2H-pyran-4-yl]- [ACD/Index Name]
methyl 4-[4-(1-pyrrolidinylcarbonyl)tetrahydro-2H-pyran-4-yl]phenyl ether
[4-(4-methoxyphenyl)oxan-4-yl]-pyrrolidin-1-ylmethanone
[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl](pyrrolidin-1-yl)methanone
1-[4-(4-methoxyphenyl)oxane-4-carbonyl]pyrrolidine
1-{[4-(4-methoxyphenyl)tetrahydro-2H-pyran-4-yl]carbonyl}pyrrolidine
4-(4-methoxyphenyl)(2H-3,4,5,6-tetrahydropyran-4-yl) pyrrolidinyl ketone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3551/0150570 [DBID]
ZINC00619286 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 462.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.3±3.0 kJ/mol
Flash Point: 233.2±28.7 °C
Index of Refraction: 1.552
Molar Refractivity: 80.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.05
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.24
ACD/KOC (pH 5.5): 340.97
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.24
ACD/KOC (pH 7.4): 340.97
Polar Surface Area: 39 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 45.4±3.0 dyne/cm
Molar Volume: 251.2±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  402.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-007  (Modified Grain method)
    Subcooled liquid VP: 7.4E-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):  76.04
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  863.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.033E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -10.906  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4206
   Biowin2 (Non-Linear Model)     :   0.2119
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2266  (months      )
   Biowin4 (Primary Survey Model) :   3.5496  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4333
   Biowin6 (MITI Non-Linear Model):   0.2818
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5667
 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):  0.000987 Pa (7.4E-006 mm Hg)
  Log Koa (Koawin est  ): 13.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00304 
       Octanol/air (Koa) model:  9.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.099 
       Mackay model           :  0.196 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  88.9788 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.443 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.147 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1294
      Log Koc:  3.112 

 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 = 1.347 (BCF = 22.21)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.276E+009  hours   (1.365E+008 days)
    Half-Life from Model Lake : 3.574E+010  hours   (1.489E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       1.89e-006       2.88         1000       
   Water     13              1.44e+003    1000       
   Soil      86.9            2.88e+003    1000       
   Sediment  0.153           1.3e+004     0          
     Persistence Time: 2.49e+003 hr




                    

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