ChemSpider 2D Image | Pipofezine | C16H19N5O

Pipofezine

  • Molecular FormulaC16H19N5O
  • Average mass297.355 Da
  • Monoisotopic mass297.158966 Da
  • ChemSpider ID140640

More details:






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

24886-52-0 [RN]
4414
5H-Pyridazino[3,4-b][1,4]benzoxazine, 5-methyl-3-(4-methyl-1-piperazinyl)- [ACD/Index Name]
5-Methyl-3-(4-methyl-1-piperazinyl)-5H-pyridazino(3,4-b)(1,4)benzoxazine
5-Methyl-3-(4-methyl-1-piperazinyl)-5H-pyridazino[3,4-b][1,4]benzoxazin [German] [ACD/IUPAC Name]
5-Methyl-3-(4-methyl-1-piperazinyl)-5H-pyridazino[3,4-b][1,4]benzoxazine [ACD/IUPAC Name]
5-Méthyl-3-(4-méthyl-1-pipérazinyl)-5H-pyridazino[3,4-b][1,4]benzoxazine [French] [ACD/IUPAC Name]
5-methyl-3-(4-methylpiperazin-1-yl)-5H-pyridazino[3,4-b][1,4]benzoxazine
P8T739L1FA
Pipofezine [INN]
More...

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

A0598/0027663 [DBID]
CBDivE_006387 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 536.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.3±3.0 kJ/mol
Flash Point: 278.0±30.1 °C
Index of Refraction: 1.621
Molar Refractivity: 83.7±0.3 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.67
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.34
Polar Surface Area: 45 Å2
Polarizability: 33.2±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 237.9±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  457.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  192.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-009  (Modified Grain method)
    Subcooled liquid VP: 3.16E-007 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):  50.02
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  91089 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.79E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.279E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -11.708  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.408
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1221
   Biowin2 (Non-Linear Model)     :   0.0036
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7195  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6318  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1110
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3268
 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):  4.21E-005 Pa (3.16E-007 mm Hg)
  Log Koa (Koawin est  ): 14.408
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0712 
       Octanol/air (Koa) model:  62.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.72 
       Mackay model           :  0.851 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 311.2657 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.741 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.785 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6861
      Log Koc:  3.836 

 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 = 1.377 (BCF = 23.81)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  4.79E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.108E+010  hours   (8.782E+008 days)
    Half-Life from Model Lake : 2.299E+011  hours   (9.581E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       5.5e-007        0.825        1000       
   Water     9.5             4.32e+003    1000       
   Soil      90.4            8.64e+003    1000       
   Sediment  0.131           3.89e+004    0          
     Persistence Time: 5.47e+003 hr




                    

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