ChemSpider 2D Image | 3-[5-Chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxo-1(6H)-pyridazinyl]-1-adamantanecarboxylic acid | C23H24ClN3O5

3-[5-Chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxo-1(6H)-pyridazinyl]-1-adamantanecarboxylic acid

  • Molecular FormulaC23H24ClN3O5
  • Average mass457.907 Da
  • Monoisotopic mass457.140442 Da
  • ChemSpider ID4045179

More details:

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

3-[5-Chlor-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxo-1(6H)-pyridazinyl]-1-adamantancarbonsäure [German] [ACD/IUPAC Name]
3-[5-Chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxo-1(6H)-pyridazinyl]-1-adamantanecarboxylic acid [ACD/IUPAC Name]
3-[5-Chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1(6H)-yl]adamantane-1-carboxylic acid
Acide 3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxo-1(6H)-pyridazinyl]-1-adamantanecarboxylique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-carboxylic acid, 3-[5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-6-oxo-1(6H)-pyridazinyl]- [ACD/Index Name]
3-(5-chloro-4-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)amino)-6-oxopyridazin-1(6H)-yl)adamantane-1-carboxylic acid
3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1(6H)-yl]tricyclo[3.3.1.13,7]decane-1-carboxylic acid
3-[5-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-oxopyridazin-1-yl]adamantane-1-carboxylic acid
3-{5-chloro-4-[(2,3-dihydro-1,4-benzodioxin-6-yl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}adamantane-1-carboxylic acid
896600-07-0 [RN]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 596.5±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 314.5±32.9 °C
    Index of Refraction: 1.765
    Molar Refractivity: 114.3±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.99
    ACD/LogD (pH 5.5): 1.21
    ACD/BCF (pH 5.5): 2.84
    ACD/KOC (pH 5.5): 38.57
    ACD/LogD (pH 7.4): -0.59
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 100 Å2
    Polarizability: 45.3±0.5 10-24cm3
    Surface Tension: 70.5±7.0 dyne/cm
    Molar Volume: 276.5±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  328.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-015  (Modified Grain method)
    Subcooled liquid VP: 3.53E-012 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):  112.3
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40450 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.66E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.921E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -16.964  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.224
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4179
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9615  (months      )
   Biowin4 (Primary Survey Model) :   3.1890  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0827
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0598
 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):  4.71E-010 Pa (3.53E-012 mm Hg)
  Log Koa (Koawin est  ): 18.224
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E+003 
       Octanol/air (Koa) model:  4.11E+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 = 331.7028 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.217 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.347662 E-17 cm3/molecule-sec
      Half-Life =     0.214 Days (at 7E11 mol/cm3)
      Half-Life =      5.143 Hrs
   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    :  159.3
      Log Koc:  2.202 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.66E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.71E+015  hours   (1.963E+014 days)
    Half-Life from Model Lake : 5.138E+016  hours   (2.141E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       1.82e-006       0.673        1000       
   Water     39.4            1.44e+003    1000       
   Soil      60.5            2.88e+003    1000       
   Sediment  0.0906          1.3e+004     0          
     Persistence Time: 1.37e+003 hr

    Click to predict properties on the Chemicalize site


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