ChemSpider 2D Image | toprilidine | C19H25N3O

toprilidine

  • Molecular FormulaC19H25N3O
  • Average mass311.421 Da
  • Monoisotopic mass311.199768 Da
  • ChemSpider ID61961

More details:






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

1-(2-Methylphenyl)-4-[3-(2-pyridinyloxy)propyl]piperazin [German] [ACD/IUPAC Name]
1-(2-Methylphenyl)-4-[3-(2-pyridinyloxy)propyl]piperazine [ACD/IUPAC Name]
1-(2-Méthylphényl)-4-[3-(2-pyridinyloxy)propyl]pipérazine [French] [ACD/IUPAC Name]
1-(2-Methylphenyl)-4-[3-(pyridin-2-yloxy)propyl]piperazine
1-(3-(2-Pyridyloxy)propyl)-4-o-tolylpiperazine
3032
54063-58-0 [RN]
E66RIC936T
Piperazine, 1-(2-methylphenyl)-4-[3-(2-pyridinyloxy)propyl]- [ACD/Index Name]
toprilidina [Spanish] [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 464.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.6±3.0 kJ/mol
Flash Point: 234.7±28.7 °C
Index of Refraction: 1.568
Molar Refractivity: 93.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.70
ACD/LogD (pH 5.5): 1.58
ACD/BCF (pH 5.5): 3.73
ACD/KOC (pH 5.5): 30.41
ACD/LogD (pH 7.4): 3.03
ACD/BCF (pH 7.4): 105.63
ACD/KOC (pH 7.4): 860.49
Polar Surface Area: 29 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 44.5±3.0 dyne/cm
Molar Volume: 284.7±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) =  3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  172.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.63E-008  (Modified Grain method)
    Subcooled liquid VP: 3.27E-006 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):  61.83
       log Kow used: 3.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3490.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.382E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.79  (KowWin est)
  Log Kaw used:  -9.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2208
   Biowin2 (Non-Linear Model)     :   0.0093
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6542  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1121
   Biowin6 (MITI Non-Linear Model):   0.0223
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0318
 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):  0.000436 Pa (3.27E-006 mm Hg)
  Log Koa (Koawin est  ): 13.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00688 
       Octanol/air (Koa) model:  14.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.199 
       Mackay model           :  0.355 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 314.3206 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.501 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.277 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.025E+004
      Log Koc:  4.605 

 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 = 2.220 (BCF = 166.1)
       log Kow used: 3.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.133E+008  hours   (1.722E+007 days)
    Half-Life from Model Lake : 4.509E+009  hours   (1.879E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              21.47  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    21.22  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       5.69e-006       0.817        1000       
   Water     4.3             4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  1.05            3.89e+004    0          
     Persistence Time: 7.92e+003 hr




                    

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