ChemSpider 2D Image | 2-[2-Isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]-1-(1-piperidinyl)ethanone | C22H33NO3

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

  • Molecular FormulaC22H33NO3
  • Average mass359.502 Da
  • Monoisotopic mass359.246033 Da
  • ChemSpider ID2237941

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-piperidinyl)ethanon [German] [ACD/IUPAC Name]
2-[2-Isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]-1-(1-piperidinyl)ethanone [ACD/IUPAC Name]
2-[2-Isopropyl-4-(2-méthoxyphényl)tétrahydro-2H-pyran-4-yl]-1-(1-pipéridinyl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(1-piperidinyl)-2-[tetrahydro-4-(2-methoxyphenyl)-2-(1-methylethyl)-2H-pyran-4-yl]- [ACD/Index Name]
1-{[2-isopropyl-4-(2-methoxyphenyl)tetrahydro-2H-pyran-4-yl]acetyl}piperidine
2-[(2R,4R)-4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-piperidin-1-ylethanone
2-[2-ISOPROPYL-4-(2-METHOXYPHENYL)OXAN-4-YL]-1-(PIPERIDIN-1-YL)ETHANONE
2-[4-(2-METHOXYPHENYL)-2-(PROPAN-2-YL)OXAN-4-YL]-1-(PIPERIDIN-1-YL)ETHAN-1-ONE
2-[4-(2-methoxyphenyl)-2-propan-2-yloxan-4-yl]-1-piperidin-1-ylethanone
672270-62-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000537307 [DBID]
SMR000143724 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 514.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.6±3.0 kJ/mol
Flash Point: 264.8±25.9 °C
Index of Refraction: 1.518
Molar Refractivity: 103.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.19
ACD/LogD (pH 5.5): 4.43
ACD/BCF (pH 5.5): 1379.22
ACD/KOC (pH 5.5): 6151.03
ACD/LogD (pH 7.4): 4.43
ACD/BCF (pH 7.4): 1379.22
ACD/KOC (pH 7.4): 6151.03
Polar Surface Area: 39 Å2
Polarizability: 41.0±0.5 10-24cm3
Surface Tension: 38.3±3.0 dyne/cm
Molar Volume: 341.0±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) =  4.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  450.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.19E-008  (Modified Grain method)
    Subcooled liquid VP: 4.69E-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):  0.3113
       log Kow used: 4.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.222 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.808E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.97  (KowWin est)
  Log Kaw used:  -10.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.262
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3872
   Biowin2 (Non-Linear Model)     :   0.0903
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0716  (months      )
   Biowin4 (Primary Survey Model) :   3.4484  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2366
   Biowin6 (MITI Non-Linear Model):   0.0617
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8262
 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):  6.25E-005 Pa (4.69E-007 mm Hg)
  Log Koa (Koawin est  ): 15.262
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.048 
       Octanol/air (Koa) model:  449 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.634 
       Mackay model           :  0.793 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  89.2145 E-12 cm3/molecule-sec
      Half-Life =     0.120 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.439 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.714 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.147E+004
      Log Koc:  4.332 

 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 = 3.124 (BCF = 1331)
       log Kow used: 4.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.881E+008  hours   (3.7E+007 days)
    Half-Life from Model Lake : 9.688E+009  hours   (4.037E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              76.73  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.06  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       1.62e-005       2.88         1000       
   Water     6.27            1.44e+003    1000       
   Soil      75.8            2.88e+003    1000       
   Sediment  17.9            1.3e+004     0          
     Persistence Time: 3.47e+003 hr




                    

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