ChemSpider 2D Image | 2-(Adamantan-1-yl)-4-chloro-5-[4-(4-nitrophenyl)-1-piperazinyl]-3(2H)-pyridazinone | C24H28ClN5O3

2-(Adamantan-1-yl)-4-chloro-5-[4-(4-nitrophenyl)-1-piperazinyl]-3(2H)-pyridazinone

  • Molecular FormulaC24H28ClN5O3
  • Average mass469.964 Da
  • Monoisotopic mass469.188080 Da
  • ChemSpider ID3164774

More details:

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

2-(Adamantan-1-yl)-4-chlor-5-[4-(4-nitrophenyl)-1-piperazinyl]-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-4-chloro-5-[4-(4-nitrophenyl)-1-piperazinyl]-3(2H)-pyridazinone [ACD/IUPAC Name]
2-(Adamantan-1-yl)-4-chloro-5-[4-(4-nitrophényl)-1-pipérazinyl]-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
2-(Adamantan-1-yl)-4-chloro-5-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3(2H)-one
3(2H)-Pyridazinone, 4-chloro-5-[4-(4-nitrophenyl)-1-piperazinyl]-2-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
2-(1-adamantyl)-4-chloro-5-[4-(4-nitrophenyl)piperazin-1-yl]pyridazin-3-one
2-Adamantan-1-yl-4-chloro-5-[4-(4-nitro-phenyl)-piperazin-1-yl]-2H-pyridazin-3-one
2-adamantanyl-4-chloro-5-[4-(4-nitrophenyl)piperazinyl]-2-hydropyridazin-3-one
4-chloro-5-[4-(4-nitrophenyl)piperazin-1-yl]-2-(tricyclo[3.3.1.13,7]dec-1-yl)pyridazin-3(2H)-one
662164-07-0 [RN]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 610.6±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 90.7±3.0 kJ/mol
    Flash Point: 323.1±34.3 °C
    Index of Refraction: 1.762
    Molar Refractivity: 124.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.30
    ACD/LogD (pH 5.5): 3.95
    ACD/BCF (pH 5.5): 584.91
    ACD/KOC (pH 5.5): 3302.10
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 601.51
    ACD/KOC (pH 7.4): 3395.76
    Polar Surface Area: 85 Å2
    Polarizability: 49.3±0.5 10-24cm3
    Surface Tension: 68.7±7.0 dyne/cm
    Molar Volume: 301.9±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  601.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78E-013  (Modified Grain method)
    Subcooled liquid VP: 6.64E-011 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):  0.2102
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4894 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Hydrazines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.96E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.237E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -14.791  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4871
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0961  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2312  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6947
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3006
 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):  8.85E-009 Pa (6.64E-011 mm Hg)
  Log Koa (Koawin est  ): 18.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  339 
       Octanol/air (Koa) model:  1.21E+006 
   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 = 168.1520 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.763 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   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    :  1.761E+005
      Log Koc:  5.246 

 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 = 2.306 (BCF = 202.3)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  3.96E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.205E+013  hours   (1.336E+012 days)
    Half-Life from Model Lake : 3.497E+014  hours   (1.457E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       1.61e-006       1.51         1000       
   Water     4.16            4.32e+003    1000       
   Soil      94.5            8.64e+003    1000       
   Sediment  1.37            3.89e+004    0          
     Persistence Time: 8.03e+003 hr

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