ChemSpider 2D Image | pipoxizine | C24H31NO3

pipoxizine

  • Molecular FormulaC24H31NO3
  • Average mass381.508 Da
  • Monoisotopic mass381.230408 Da
  • ChemSpider ID61995

More details:






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

2-(2-(2-(4-(Diphenylmethylene)-1-piperidinyl) ethoxy)ethoxy)ethanol
2-(2-(2-(4-(Diphenylmethylene)piperidino)ethoxy)exothy)ethanol
2-(2-{2-[4-(Diphenylmethylen)-1-piperidinyl]ethoxy}ethoxy)ethanol [German] [ACD/IUPAC Name]
2-(2-{2-[4-(Diphenylmethylene)-1-piperidinyl]ethoxy}ethoxy)ethanol [ACD/IUPAC Name]
2-(2-{2-[4-(Diphénylméthylène)-1-pipéridinyl]éthoxy}éthoxy)éthanol [French] [ACD/IUPAC Name]
2-(2-{2-[4-(Diphenylmethylene)piperidin-1-yl]ethoxy}ethoxy)ethanol
2-[2-[2-[4-(Diphenylmethylene)piperidino]ethoxy]exothy]ethanol
3684
55837-21-3 [RN]
B9A98D632Z
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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: 544.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 86.6±3.0 kJ/mol
Flash Point: 283.0±28.7 °C
Index of Refraction: 1.569
Molar Refractivity: 113.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 1.79
ACD/BCF (pH 5.5): 3.53
ACD/KOC (pH 5.5): 17.44
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 180.20
ACD/KOC (pH 7.4): 889.02
Polar Surface Area: 42 Å2
Polarizability: 44.9±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 345.6±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) =  2.88
    Log Kow (Exper. database match) =  3.78
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-012  (Modified Grain method)
    Subcooled liquid VP: 2.16E-010 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):  23.98
       log Kow used: 3.78 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1545 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.359E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (exp database)
  Log Kaw used:  -13.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.156
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0808
   Biowin2 (Non-Linear Model)     :   0.0011
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2879  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1290  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1140
   Biowin6 (MITI Non-Linear Model):   0.0216
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4626
 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):  2.88E-008 Pa (2.16E-010 mm Hg)
  Log Koa (Koawin est  ): 17.156
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  104 
       Octanol/air (Koa) model:  3.52E+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 = 265.9258 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.960 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =  1064.699951 E-17 cm3/molecule-sec
      Half-Life =     0.001 Days (at 7E11 mol/cm3)
      Half-Life =      1.550 Min
   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    :  3835
      Log Koc:  3.584 

 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 = 1.561 (BCF = 36.36)
       log Kow used: 3.78 (expkow database)

 Volatilization from Water:
    Henry LC:  1.03E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.11E+012  hours   (4.626E+010 days)
    Half-Life from Model Lake : 1.211E+013  hours   (5.047E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       4.07e-005       0.0252       1000       
   Water     11.5            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  1.61            8.1e+003     0          
     Persistence Time: 1.82e+003 hr




                    

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