ChemSpider 2D Image | (6-Aminopyridazin-3-yl)(phenyl)methanon | C11H9N3O

(6-Aminopyridazin-3-yl)(phenyl)methanon

  • Molecular FormulaC11H9N3O
  • Average mass199.209 Da
  • Monoisotopic mass199.074554 Da
  • ChemSpider ID8550942

More details:

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

(6-Amino-3-pyridazinyl)(phenyl)methanon [German] [ACD/IUPAC Name]
(6-Amino-3-pyridazinyl)(phenyl)methanone [ACD/IUPAC Name]
(6-Amino-3-pyridazinyl)(phényl)méthanone [French] [ACD/IUPAC Name]
(6-Aminopyridazin-3-yl)(phenyl)methanon
(6-Aminopyridazin-3-yl)(phenyl)methanone
146233-35-4 [RN]
Methanone, (6-amino-3-pyridazinyl)phenyl- [ACD/Index Name]
6-Amino-3-benzoylpyridazine
6-BENZOYLPYRIDAZIN-3-AMINE
6-BENZOYLPYRIDAZIN-3-AMINE|6-BENZOYLPYRIDAZIN-3-AMINE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 468.8±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.1±3.0 kJ/mol
Flash Point: 237.3±24.6 °C
Index of Refraction: 1.642
Molar Refractivity: 56.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.01
ACD/LogD (pH 5.5): 1.22
ACD/BCF (pH 5.5): 4.95
ACD/KOC (pH 5.5): 109.07
ACD/LogD (pH 7.4): 1.22
ACD/BCF (pH 7.4): 4.99
ACD/KOC (pH 7.4): 109.98
Polar Surface Area: 69 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 63.4±3.0 dyne/cm
Molar Volume: 156.3±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  396.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.24E-007  (Modified Grain method)
    Subcooled liquid VP: 1E-005 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):  5782
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.9744e+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 :   3.66E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.375E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -10.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5539
   Biowin2 (Non-Linear Model)     :   0.4059
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4346  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1371
   Biowin6 (MITI Non-Linear Model):   0.0586
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2835
 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):  0.00133 Pa (1E-005 mm Hg)
  Log Koa (Koawin est  ): 11.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00225 
       Octanol/air (Koa) model:  0.176 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0752 
       Mackay model           :  0.153 
       Octanol/air (Koa) model:  0.934 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3526 E-12 cm3/molecule-sec
      Half-Life =     0.801 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.612 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.114 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  31.61
      Log Koc:  1.500 

 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 = -0.744 (BCF = 0.1803)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.258E+009  hours   (9.408E+007 days)
    Half-Life from Model Lake : 2.463E+010  hours   (1.026E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       5.17e-006       19.2         1000       
   Water     40.3            900          1000       
   Soil      59.6            1.8e+003     1000       
   Sediment  0.0856          8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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