ChemSpider 2D Image | 3-(1-Benzyl-4-piperidinyl)-1,2,3-benzotriazin-4(3H)-one | C19H20N4O

3-(1-Benzyl-4-piperidinyl)-1,2,3-benzotriazin-4(3H)-one

  • Molecular FormulaC19H20N4O
  • Average mass320.388 Da
  • Monoisotopic mass320.163696 Da
  • ChemSpider ID20413326

More details:






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

1,2,3-Benzotriazin-4(3H)-one, 3-[1-(phenylmethyl)-4-piperidinyl]- [ACD/Index Name]
3-(1-Benzyl-4-piperidinyl)-1,2,3-benzotriazin-4(3H)-on [German] [ACD/IUPAC Name]
3-(1-Benzyl-4-piperidinyl)-1,2,3-benzotriazin-4(3H)-one [ACD/IUPAC Name]
3-(1-Benzyl-4-pipéridinyl)-1,2,3-benzotriazin-4(3H)-one [French] [ACD/IUPAC Name]
1-benzyl-4-(3,4-dihydro-4-oxo-1,2,3-benzotriazin-3-yl)piperidine
3-(1-benzylpiperidin-4-yl)-1,2,3-benzotriazin-4-one
3-(1-Benzylpiperidin-4-yl)benzo[d][1,2,3]triazin-4(3H)-one
86589-81-3 [RN]
MFCD15006196 [MDL number]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 466.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 235.7±31.5 °C
Index of Refraction: 1.674
Molar Refractivity: 94.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.92
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 28.67
ACD/KOC (pH 7.4): 250.80
Polar Surface Area: 48 Å2
Polarizability: 37.6±0.5 10-24cm3
Surface Tension: 53.2±7.0 dyne/cm
Molar Volume: 252.7±7.0 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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.44E-010  (Modified Grain method)
    Subcooled liquid VP: 5.47E-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):  5.747
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  39.11 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.724E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -11.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.680
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5178
   Biowin2 (Non-Linear Model)     :   0.1230
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2583  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1024  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2163
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3274
 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):  7.29E-006 Pa (5.47E-008 mm Hg)
  Log Koa (Koawin est  ): 15.680
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.411 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.937 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 131.0847 E-12 cm3/molecule-sec
      Half-Life =     0.082 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.979 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.508E+004
      Log Koc:  4.178 

 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 = 2.194 (BCF = 156.3)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.565E+010  hours   (1.485E+009 days)
    Half-Life from Model Lake : 3.889E+011  hours   (1.62E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       4.98e-006       1.96         1000       
   Water     11.2            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.51            8.1e+003     0          
     Persistence Time: 1.86e+003 hr




                    

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