ChemSpider 2D Image | Oxybutynin N-oxide | C22H31NO4

Oxybutynin N-oxide

  • Molecular FormulaC22H31NO4
  • Average mass373.486 Da
  • Monoisotopic mass373.225311 Da
  • ChemSpider ID147733

More details:






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

4-(Diethylnitroryl)-2-butin-1-yl-cyclohexyl(hydroxy)phenylacetat [German] [ACD/IUPAC Name]
4-(Diethylnitroryl)-2-butyn-1-yl cyclohexyl(hydroxy)phenylacetate [ACD/IUPAC Name]
80976-68-7 [RN]
Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, 4-(diethylnitroryl)-2-butyn-1-yl ester [ACD/Index Name]
Cyclohexyl(hydroxy)phénylacétate de 4-(diéthylnitroryl)-2-butyn-1-yle [French] [ACD/IUPAC Name]
Oxybutynin N-oxide
4-(2-cyclohexyl-2-hydroxy-2-phenylacetyl)oxy-N,N-diethylbut-2-yn-1-amine oxide
4-(diethylnitroryl)but-2-yn-1-yl cyclohexyl(hydroxy)phenylacetate
a-Cyclohexyl-a-hydroxybenzeneacetic acid 4-(diethyloxidoamino)-2-butyn-1-yl ester
Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, 4-(diethylamino)-2-butynyl ester, N-oxide

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.41
ACD/BCF (pH 5.5): 39.02
ACD/KOC (pH 5.5): 467.02
ACD/LogD (pH 7.4): 2.45
ACD/BCF (pH 7.4): 42.73
ACD/KOC (pH 7.4): 511.35
Polar Surface Area: 64 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) =  0.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  647.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  281.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.44E-018  (Modified Grain method)
    Subcooled liquid VP: 9.85E-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):  746.8
       log Kow used: 0.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4569 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.09E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.502E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.90  (KowWin est)
  Log Kaw used:  -17.538  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.438
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6876
   Biowin2 (Non-Linear Model)     :   0.8637
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3217  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3878  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3507
   Biowin6 (MITI Non-Linear Model):   0.1449
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6388
 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):  1.31E-013 Pa (9.85E-016 mm Hg)
  Log Koa (Koawin est  ): 18.438
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E+007 
       Octanol/air (Koa) model:  6.73E+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 =  77.5417 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.655 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   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    :  2.058E+004
      Log Koc:  4.313 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.028E-002  L/mol-sec
  Kb Half-Life at pH 8:       2.135  years  
  Kb Half-Life at pH 7:      21.355  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.90 (estimated)

 Volatilization from Water:
    Henry LC:  7.09E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.598E+016  hours   (6.659E+014 days)
    Half-Life from Model Lake : 1.743E+017  hours   (7.264E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       0.00168         3.31         1000       
   Water     41.7            900          1000       
   Soil      58.2            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.03e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement