ChemSpider 2D Image | Altapizone | C24H28N4O2

Altapizone

  • Molecular FormulaC24H28N4O2
  • Average mass404.505 Da
  • Monoisotopic mass404.221222 Da
  • ChemSpider ID155070

More details:

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

1-Piperidinepropanamide, 4-phenyl-N-[4-(1,4,5,6-tetrahydro-6-oxo-3-pyridazinyl)phenyl]- [ACD/Index Name]
Altapizone [INN]
N-[4-(6-Oxo-1,4,5,6-tetrahydro-3-pyridazinyl)phenyl]-3-(4-phenyl-1-piperidinyl)propanamid [German] [ACD/IUPAC Name]
N-[4-(6-Oxo-1,4,5,6-tetrahydro-3-pyridazinyl)phenyl]-3-(4-phenyl-1-piperidinyl)propanamide [ACD/IUPAC Name]
N-[4-(6-Oxo-1,4,5,6-tétrahydro-3-pyridazinyl)phényl]-3-(4-phényl-1-pipéridinyl)propanamide [French] [ACD/IUPAC Name]
SW3OJS6TOD
4-Phenyl-4'-(1,4,5,6-tetrahydro-6-oxo-3-pyridazinyl)-1-piperidinepropionanilide
altapizona
Altapizone [INN]
altapizonum
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

5884 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 117.8±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.40
ACD/LogD (pH 5.5): 0.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.77
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 7.67
ACD/KOC (pH 7.4): 89.76
Polar Surface Area: 74 Å2
Polarizability: 46.7±0.5 10-24cm3
Surface Tension: 51.1±7.0 dyne/cm
Molar Volume: 324.1±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  690.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.5E-016  (Modified Grain method)
    Subcooled liquid VP: 3.05E-013 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):  1.889
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  29.106 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.41E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.044E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -14.239  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.969
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7426
   Biowin2 (Non-Linear Model)     :   0.5273
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9434  (months      )
   Biowin4 (Primary Survey Model) :   3.1179  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1681
   Biowin6 (MITI Non-Linear Model):   0.0041
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1968
 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):  4.07E-011 Pa (3.05E-013 mm Hg)
  Log Koa (Koawin est  ): 17.969
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.38E+004 
       Octanol/air (Koa) model:  2.29E+005 
   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 = 158.2306 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.811 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  4.483E+005
      Log Koc:  5.652 

 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 = 2.169 (BCF = 147.5)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.41E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.352E+012  hours   (3.48E+011 days)
    Half-Life from Model Lake : 9.111E+013  hours   (3.796E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       0.00402         1.62         1000       
   Water     9.28            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  1.43            1.3e+004     0          
     Persistence Time: 2.7e+003 hr

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