ChemSpider 2D Image | 3-Amino-6-chloropyridazine | C4H4ClN3

3-Amino-6-chloropyridazine

  • Molecular FormulaC4H4ClN3
  • Average mass129.548 Da
  • Monoisotopic mass129.009369 Da
  • ChemSpider ID20342

More details:

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

3-Amino-6-chloropyridazine
226-796-1 [EINECS]
3-Pyridazinamine, 6-chloro- [ACD/Index Name]
5469-69-2 [RN]
6-Amino-3-chloropyridazine
6-Chlor-3-pyridazinamin [German] [ACD/IUPAC Name]
6-Chloro-3-pyridazinamine [ACD/IUPAC Name]
6-Chloro-3-pyridazinamine [French] [ACD/IUPAC Name]
6-chloropyridazin-3-amine
6-Chloropyridazinyl-3-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00051506 [DBID]
AC-907/25014022 [DBID]
BR-17001 [DBID]
CCRIS 4693 [DBID]
HC-6004 [DBID]
NSC 25227 [DBID]
NSC25227 [DBID]
PubChem Substance ID 329766785 [DBID]
SBB005487 [DBID]
SDCCGMLS-0065854.P001 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 363.2±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.4±22.3 °C
Index of Refraction: 1.618
Molar Refractivity: 31.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.68
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.44
ACD/KOC (pH 5.5): 44.68
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 46.29
Polar Surface Area: 52 Å2
Polarizability: 12.5±0.5 10-24cm3
Surface Tension: 66.4±3.0 dyne/cm
Molar Volume: 90.1±3.0 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) =  0.52
    Log Kow (Exper. database match) =  0.35
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  80.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00102  (Modified Grain method)
    Subcooled liquid VP: 0.00346 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):  4.639e+004
       log Kow used: 0.35 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.0057e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.74E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.748E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.35  (exp database)
  Log Kaw used:  -5.713  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.063
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2697
   Biowin2 (Non-Linear Model)     :   0.0599
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5713  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3871  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1916
   Biowin6 (MITI Non-Linear Model):   0.0817
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0349
 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):  0.461 Pa (0.00346 mm Hg)
  Log Koa (Koawin est  ): 6.063
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.5E-006 
       Octanol/air (Koa) model:  2.84E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000235 
       Mackay model           :  0.00052 
       Octanol/air (Koa) model:  2.27E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.7074 E-12 cm3/molecule-sec
      Half-Life =     2.885 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    34.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000377 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.862
      Log Koc:  0.896 

 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: 0.35 (expkow database)

 Volatilization from Water:
    Henry LC:  4.74E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.406E+004  hours   (585.8 days)
    Half-Life from Model Lake : 1.535E+005  hours   (6395 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.566           69.2         1000       
   Water     46.4            900          1000       
   Soil      52.9            1.8e+003     1000       
   Sediment  0.0911          8.1e+003     0          
     Persistence Time: 878 hr

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