ChemSpider 2D Image | AMOXYDRAMINE | C17H21NO2

AMOXYDRAMINE

  • Molecular FormulaC17H21NO2
  • Average mass271.354 Da
  • Monoisotopic mass271.157227 Da
  • ChemSpider ID59059

More details:

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

[2-(Diphenylmethoxy)ethyl]dimethylamine oxide [ACD/IUPAC Name]
[2-(Diphenylmethoxy)ethyl]dimethylaminoxid [German] [ACD/IUPAC Name]
3922-74-5 [RN]
Amine oxide, [2-(diphenylmethoxy)ethyl]dimethyl- [ACD/Index Name]
AMOXYDRAMINE
Ethanamine, 2-(diphenylmethoxy)-N,N-dimethyl-, N-oxide
Oxyde de [2-(diphénylméthoxy)éthyl]diméthylamine [French] [ACD/IUPAC Name]
2-(diphenylmethoxy)-N,N-dimethylethanamine oxide
2-[di(phenyl)methoxy]-N,N-dimethylethanamine oxide
2-[di(phenyl)methoxy]-N,N-dimethyl-ethanamine oxide
More...

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

BXF64Y8AFS [DBID]
NSC9091 [DBID]
UNII:BXF64Y8AFS [DBID]
UNII-BXF64Y8AFS [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: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.66
    ACD/LogD (pH 5.5): 1.06
    ACD/BCF (pH 5.5): 3.68
    ACD/KOC (pH 5.5): 86.03
    ACD/LogD (pH 7.4): 1.10
    ACD/BCF (pH 7.4): 4.05
    ACD/KOC (pH 7.4): 94.64
    Polar Surface Area: 26 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) =  0.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.85E-014  (Modified Grain method)
    Subcooled liquid VP: 6.94E-012 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):  1.618e+004
       log Kow used: 0.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.528E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.05  (KowWin est)
  Log Kaw used:  -16.802  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5267
   Biowin2 (Non-Linear Model)     :   0.3340
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4548  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0661
   Biowin6 (MITI Non-Linear Model):   0.0558
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4509
 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):  9.25E-010 Pa (6.94E-012 mm Hg)
  Log Koa (Koawin est  ): 16.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+003 
       Octanol/air (Koa) model:  1.75E+004 
   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 =  61.0250 E-12 cm3/molecule-sec
      Half-Life =     0.175 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.103 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    :  1.176E+004
      Log Koc:  4.071 

 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: 0.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.86E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.503E+015  hours   (1.043E+014 days)
    Half-Life from Model Lake : 2.731E+016  hours   (1.138E+015 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       1.07e-006       4.21         1000       
   Water     45.7            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0887          8.1e+003     0          
     Persistence Time: 983 hr

    Click to predict properties on the Chemicalize site


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