ChemSpider 2D Image | Panamesine | C23H26N2O6

Panamesine

  • Molecular FormulaC23H26N2O6
  • Average mass426.462 Da
  • Monoisotopic mass426.179077 Da
  • ChemSpider ID2310124
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

(5S)-5-((4-Hydroxy-4-(3,4-(methylenedioxy)phenyl)piperidino)methyl)-3-(p-methoxyphenyl)-2-oxazolidinone.
(5S)-5-[[4-Hydroxy-4-[3,4-(methylenedioxy)phenyl]piperidino]methyl]-3-(p-methoxyphenyl)-2-oxazolidinone
(5S)-5-{[4-(1,3-Benzodioxol-5-yl)-4-hydroxy-1-piperidinyl]methyl}-3-(4-methoxyphenyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(5S)-5-{[4-(1,3-Benzodioxol-5-yl)-4-hydroxy-1-piperidinyl]methyl}-3-(4-methoxyphenyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(5S)-5-{[4-(1,3-Benzodioxol-5-yl)-4-hydroxy-1-pipéridinyl]méthyl}-3-(4-méthoxyphényl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
139225-22-2 [RN]
2-Oxazolidinone, 5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxy-1-piperidinyl]methyl]-3-(4-methoxyphenyl)-, (5S)- [ACD/Index Name]
7295
Panamesine [INN]
(5S)-5-[[4-(1,3-benzodioxol-5-yl)-4-hydroxy-1-piperidinyl]methyl]-3-(4-methoxyphenyl)-2-oxazolidinone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

023D9E916L [DBID]
UNII:023D9E916L [DBID]
UNII-023D9E916L [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 614.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.8±3.0 kJ/mol
Flash Point: 325.2±31.5 °C
Index of Refraction: 1.621
Molar Refractivity: 111.7±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 0.15
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.76
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 10.65
ACD/KOC (pH 7.4): 151.80
Polar Surface Area: 81 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 57.7±3.0 dyne/cm
Molar Volume: 317.4±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) =  2.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  574.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  247.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.67E-015  (Modified Grain method)
    Subcooled liquid VP: 9.49E-013 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):  251
       log Kow used: 2.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2893.7 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.205E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.26  (KowWin est)
  Log Kaw used:  -15.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.009
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.3279
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6676  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1871
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2460
 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):  1.27E-010 Pa (9.49E-013 mm Hg)
  Log Koa (Koawin est  ): 18.009
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.37E+004 
       Octanol/air (Koa) model:  2.51E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 407.3082 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.907 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  25.82
      Log Koc:  1.412 

 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 = 1.040 (BCF = 10.96)
       log Kow used: 2.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.773E+014  hours   (1.155E+013 days)
    Half-Life from Model Lake : 3.025E+015  hours   (1.261E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.57  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.47  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       2.42e-005       0.563        1000       
   Water     16.9            4.32e+003    1000       
   Soil      83              8.64e+003    1000       
   Sediment  0.099           3.89e+004    0          
     Persistence Time: 3.81e+003 hr




                    

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