ChemSpider 2D Image | Azaloxan | C18H25N3O3

Azaloxan

  • Molecular FormulaC18H25N3O3
  • Average mass331.409 Da
  • Monoisotopic mass331.189606 Da
  • ChemSpider ID4886586
  • defined stereocentres - 1 of 1 defined stereocentres


More details:






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

0O653FA999
1-(1-(2-((2S)-2,3-Dihydro-1,4-benzodioxin-2-yl)ethyl)-4-piperidinyl)-2-imidazolidinone
1-(1-{2-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]ethyl}-4-piperidinyl)-2-imidazolidinon [German] [ACD/IUPAC Name]
1-(1-{2-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]ethyl}-4-piperidinyl)-2-imidazolidinone [ACD/IUPAC Name]
1-(1-{2-[(2S)-2,3-Dihydro-1,4-benzodioxin-2-yl]éthyl}-4-pipéridinyl)-2-imidazolidinone [French] [ACD/IUPAC Name]
2-Imidazolidinone, 1-[1-[2-[(2S)-2,3-dihydro-1,4-benzodioxin-2-yl]ethyl]-4-piperidinyl]- [ACD/Index Name]
5626
72822-56-1 [RN]
Azaloxan [Wiki]
CGS-7135A
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 535.6±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.2±3.0 kJ/mol
Flash Point: 277.7±29.8 °C
Index of Refraction: 1.567
Molar Refractivity: 89.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.09
ACD/LogD (pH 5.5): -0.79
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.84
ACD/BCF (pH 7.4): 1.40
ACD/KOC (pH 7.4): 21.77
Polar Surface Area: 54 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 275.4±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) =  2.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  486.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.23E-010  (Modified Grain method)
    Subcooled liquid VP: 6.02E-008 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):  132.1
       log Kow used: 2.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  572.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.387E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.09  (KowWin est)
  Log Kaw used:  -14.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6483
   Biowin2 (Non-Linear Model)     :   0.6402
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0957  (months      )
   Biowin4 (Primary Survey Model) :   3.2358  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3265
   Biowin6 (MITI Non-Linear Model):   0.0759
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9737
 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):  8.03E-006 Pa (6.02E-008 mm Hg)
  Log Koa (Koawin est  ): 16.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.374 
       Octanol/air (Koa) model:  4.27E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.931 
       Mackay model           :  0.968 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.8665 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.949 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8715
      Log Koc:  3.940 

 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 = 0.907 (BCF = 8.078)
       log Kow used: 2.09 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.161E+012  hours   (2.567E+011 days)
    Half-Life from Model Lake : 6.721E+013  hours   (2.8E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               2.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.24  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       2.51e-008       1.55         1000       
   Water     21.3            1.44e+003    1000       
   Soil      78.6            2.88e+003    1000       
   Sediment  0.0941          1.3e+004     0          
     Persistence Time: 1.98e+003 hr




                    

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