ChemSpider 2D Image | Zolmitriptan N-Oxide | C16H21N3O3

Zolmitriptan N-Oxide

  • Molecular FormulaC16H21N3O3
  • Average mass303.356 Da
  • Monoisotopic mass303.158295 Da
  • ChemSpider ID8510598

More details:

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

2-Oxazolidinone, 4-[[3-[2-(dimethylnitroryl)ethyl]-1H-indol-5-yl]methyl]- [ACD/Index Name]
4-({3-[2-(Dimethylnitroryl)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
4-({3-[2-(Dimethylnitroryl)ethyl]-1H-indol-5-yl}methyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
4-({3-[2-(Diméthylnitroryl)éthyl]-1H-indol-5-yl}méthyl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
Zolmitriptan N-Oxide
(4S)-4-[[3-[2-(Dimethyloxidoamino)ethyl]-1H-indol-5-yl]methyl-2-oxazolidinone
251451-30-6 [RN]
2-Oxazolidinone, 4-[[3-[2-(dimethyloxidoamino)ethyl]-1H-indol-5-yl]methyl]-, (4S)-
ZolmitriptanN-Oxide

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

22Y9Y8XC4U [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 18.79
ACD/LogD (pH 7.4): -0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 21.54
Polar Surface Area: 71 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  295.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.57E-019  (Modified Grain method)
    Subcooled liquid VP: 4.75E-016 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):  2656
       log Kow used: -0.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11.038 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.11E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.891E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.79  (KowWin est)
  Log Kaw used:  -23.680  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.890
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7915
   Biowin2 (Non-Linear Model)     :   0.7006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3301  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2422
   Biowin6 (MITI Non-Linear Model):   0.0083
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4406
 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):  6.33E-014 Pa (4.75E-016 mm Hg)
  Log Koa (Koawin est  ): 22.890
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.74E+007 
       Octanol/air (Koa) model:  1.91E+010 
   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 = 235.8286 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.307E+004
      Log Koc:  4.634 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.79 (estimated)

 Volatilization from Water:
    Henry LC:  5.11E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.999E+022  hours   (8.329E+020 days)
    Half-Life from Model Lake : 2.181E+023  hours   (9.086E+021 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.96e-009       1.09         1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr

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