ChemSpider 2D Image | 3-(4-Amino-5-chloro-6-hydroxy-1(2H)-pyridazinyl)-1,2-benzoquinone | C10H8ClN3O3

3-(4-Amino-5-chloro-6-hydroxy-1(2H)-pyridazinyl)-1,2-benzoquinone

  • Molecular FormulaC10H8ClN3O3
  • Average mass253.642 Da
  • Monoisotopic mass253.025421 Da
  • ChemSpider ID4573782

More details:

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

3-(4-Amino-5-chlor-6-hydroxy-1(2H)-pyridazinyl)-1,2-benzochinon [German] [ACD/IUPAC Name]
3-(4-Amino-5-chloro-6-hydroxy-1(2H)-pyridazinyl)-1,2-benzoquinone [ACD/IUPAC Name]
3-(4-Amino-5-chloro-6-hydroxy-1(2H)-pyridazinyl)-1,2-benzoquinone [French] [ACD/IUPAC Name]
3,5-Cyclohexadiene-1,2-dione, 3-(4-amino-5-chloro-6-hydroxy-1(2H)-pyridazinyl)- [ACD/Index Name]
50512-54-4 [RN]
5-Amino-4-chloro-(2,3-dihydroxy-1-phenyl)-3(2H)-pyridazinone
5-amino-4-chloro-2-(2,3-dihydroxyphenyl)pyridazin-3(2H)-one

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

C04798 [DBID]
CHEBI:17147 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point: 285.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 60.8±6.0 kJ/mol
Flash Point: 126.2±30.1 °C
Index of Refraction: 1.741
Molar Refractivity: 60.7±0.4 cm3
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -1.43
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.53
ACD/LogD (pH 7.4): -1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.53
Polar Surface Area: 96 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 85.6±5.0 dyne/cm
Molar Volume: 150.4±5.0 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) =  -1.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-010  (Modified Grain method)
    Subcooled liquid VP: 7.46E-009 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):  3.727e+005
       log Kow used: -1.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.26E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.43  (KowWin est)
  Log Kaw used:  -15.875  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.445
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8280
   Biowin2 (Non-Linear Model)     :   0.4457
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6499  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5539  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1952
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8374
 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):  9.95E-007 Pa (7.46E-009 mm Hg)
  Log Koa (Koawin est  ): 14.445
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02 
       Octanol/air (Koa) model:  68.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.0326 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.426 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.925830 E-17 cm3/molecule-sec
      Half-Life =     1.238 Days (at 7E11 mol/cm3)
      Half-Life =     29.707 Hrs
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.43 (estimated)

 Volatilization from Water:
    Henry LC:  3.26E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.86E+014  hours   (1.192E+013 days)
    Half-Life from Model Lake :  3.12E+015  hours   (1.3E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       6.86e-009       2.6          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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