ChemSpider 2D Image | {3-[(1-Benzyl-1H-indazol-3-yl)oxy]propyl}dimethylamine oxide | C19H23N3O2

{3-[(1-Benzyl-1H-indazol-3-yl)oxy]propyl}dimethylamine oxide

  • Molecular FormulaC19H23N3O2
  • Average mass325.405 Da
  • Monoisotopic mass325.179016 Da
  • ChemSpider ID58918

More details:

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

{3-[(1-Benzyl-1H-indazol-3-yl)oxy]propyl}dimethylamine oxide [ACD/IUPAC Name]
{3-[(1-Benzyl-1H-indazol-3-yl)oxy]propyl}dimethylaminoxid [German] [ACD/IUPAC Name]
1-Propanamine, N,N-dimethyl-3-((1-(phenylmethyl)-1H-indazol-3-yl)oxy)-, N-oxide
Amine oxide, dimethyl[3-[[1-(phenylmethyl)-1H-indazol-3-yl]oxy]propyl]- [ACD/Index Name]
Oxyde de {3-[(1-benzyl-1H-indazol-3-yl)oxy]propyl}diméthylamine [French] [ACD/IUPAC Name]
1246820-03-0 [RN]
3-((1-benzyl-1H-indazol-3-yl)oxy)-N,N-dimethylpropan-1-amine oxide
3-(1-benzylindazol-3-yl)oxy-N,N-dimethylpropan-1-amine oxide
36504-71-9 [RN]
Benzydamine N-oxide
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    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: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 1.39
    ACD/LogD (pH 5.5): 1.07
    ACD/BCF (pH 5.5): 3.73
    ACD/KOC (pH 5.5): 85.93
    ACD/LogD (pH 7.4): 1.13
    ACD/BCF (pH 7.4): 4.27
    ACD/KOC (pH 7.4): 98.36
    Polar Surface Area: 44 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) =  1.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  632.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  274.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.54E-017  (Modified Grain method)
    Subcooled liquid VP: 1.42E-014 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):  888
       log Kow used: 1.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.24319 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.229E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.15  (KowWin est)
  Log Kaw used:  -18.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8521
   Biowin2 (Non-Linear Model)     :   0.9184
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0943
   Biowin6 (MITI Non-Linear Model):   0.0458
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1528
 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):  1.89E-012 Pa (1.42E-014 mm Hg)
  Log Koa (Koawin est  ): 20.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.58E+006 
       Octanol/air (Koa) model:  2.53E+007 
   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 = 230.0214 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.558 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    :  5.919E+004
      Log Koc:  4.772 

 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: 1.15 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.158E+017  hours   (1.316E+016 days)
    Half-Life from Model Lake : 3.445E+018  hours   (1.435E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       5.11e-006       1.12         1000       
   Water     38.8            900          1000       
   Soil      61.2            1.8e+003     1000       
   Sediment  0.0849          8.1e+003     0          
     Persistence Time: 1.08e+003 hr

    Click to predict properties on the Chemicalize site


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