ChemSpider 2D Image | (3-{5-Chloro-4-[(3-hydroxyphenyl)amino]-6-oxo-1(6H)-pyridazinyl}adamantan-1-yl)acetic acid | C22H24ClN3O4

(3-{5-Chloro-4-[(3-hydroxyphenyl)amino]-6-oxo-1(6H)-pyridazinyl}adamantan-1-yl)acetic acid

  • Molecular FormulaC22H24ClN3O4
  • Average mass429.897 Da
  • Monoisotopic mass429.145538 Da
  • ChemSpider ID4079087

More details:

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

(3-{5-Chlor-4-[(3-hydroxyphenyl)amino]-6-oxo-1(6H)-pyridazinyl}adamantan-1-yl)essigsäure [German] [ACD/IUPAC Name]
(3-{5-Chloro-4-[(3-hydroxyphenyl)amino]-6-oxo-1(6H)-pyridazinyl}adamantan-1-yl)acetic acid [ACD/IUPAC Name]
(3-{5-Chloro-4-[(3-hydroxyphenyl)amino]-6-oxopyridazin-1(6H)-yl}adamantan-1-yl)acetic acid
Acide (3-{5-chloro-4-[(3-hydroxyphényl)amino]-6-oxo-1(6H)-pyridazinyl}adamantan-1-yl)acétique [French] [ACD/IUPAC Name]
Tricyclo[3.3.1.13,7]decane-1-acetic acid, 3-[5-chloro-4-[(3-hydroxyphenyl)amino]-6-oxo-1(6H)-pyridazinyl]- [ACD/Index Name]
(3-{5-chloro-4-[(3-hydroxyphenyl)amino]-6-oxopyridazin-1(6H)-yl}tricyclo[3.3.1.13,7]dec-1-yl)acetic acid
[3-(5-chloro-4-(3-hydroxyanilino)-6-oxo-1(6H)-pyridazinyl)-1-adamantyl]acetic acid
2-(3-(5-chloro-4-((3-hydroxyphenyl)amino)-6-oxopyridazin-1(6H)-yl)adamantan-1-yl)acetic acid
2-[(5R,7S)-3-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
2-[3-[5-chloro-4-(3-hydroxyanilino)-6-oxopyridazin-1-yl]-1-adamantyl]acetic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.6±0.1 g/cm3
    Boiling Point: 600.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 94.0±3.0 kJ/mol
    Flash Point: 317.2±34.3 °C
    Index of Refraction: 1.741
    Molar Refractivity: 110.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 1.53
    ACD/BCF (pH 5.5): 5.43
    ACD/KOC (pH 5.5): 67.49
    ACD/LogD (pH 7.4): -0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.07
    Polar Surface Area: 102 Å2
    Polarizability: 43.7±0.5 10-24cm3
    Surface Tension: 67.9±7.0 dyne/cm
    Molar Volume: 273.3±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) =  2.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.2E-015  (Modified Grain method)
    Subcooled liquid VP: 3.34E-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):  7.623
       log Kow used: 2.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.73E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.085E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.83  (KowWin est)
  Log Kaw used:  -19.150  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.980
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0184
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9377  (months      )
   Biowin4 (Primary Survey Model) :   3.1369  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1048
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8148
 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):  4.45E-010 Pa (3.34E-012 mm Hg)
  Log Koa (Koawin est  ): 21.980
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.74E+003 
       Octanol/air (Koa) model:  2.34E+009 
   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 = 239.0111 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.537 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  5134
      Log Koc:  3.710 

 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: 2.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.017E+017  hours   (2.924E+016 days)
    Half-Life from Model Lake : 7.655E+018  hours   (3.19E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               4.48  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.37  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       4.39e-009       1.07         1000       
   Water     11.7            1.44e+003    1000       
   Soil      88.1            2.88e+003    1000       
   Sediment  0.198           1.3e+004     0          
     Persistence Time: 2.6e+003 hr

    Click to predict properties on the Chemicalize site


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