ChemSpider 2D Image | 1-Methyl-3-[4-(6-oxo-1,6-dihydro-3-pyridazinyl)phenyl]urea | C12H12N4O2

1-Methyl-3-[4-(6-oxo-1,6-dihydro-3-pyridazinyl)phenyl]urea

  • Molecular FormulaC12H12N4O2
  • Average mass244.249 Da
  • Monoisotopic mass244.096024 Da
  • ChemSpider ID129469

More details:

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

1-Methyl-3-[4-(6-oxo-1,6-dihydro-3-pyridazinyl)phenyl]harnstoff [German] [ACD/IUPAC Name]
1-Methyl-3-[4-(6-oxo-1,6-dihydro-3-pyridazinyl)phenyl]urea [ACD/IUPAC Name]
1-Méthyl-3-[4-(6-oxo-1,6-dihydro-3-pyridazinyl)phényl]urée [French] [ACD/IUPAC Name]
Urea, N-[4-(1,6-dihydro-6-oxo-3-pyridazinyl)phenyl]-N'-methyl- [ACD/Index Name]
6-(4-(3-Methylureido)phenyl)-3(2H)-pyridazinone
93851-00-4 [RN]
Urea, N-(4-(1,6-dihydro-6-oxo-3-pyridazinyl)phenyl)-N'-methyl-

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

ICI 118233 [DBID]
ICI-118233 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.654
Molar Refractivity: 66.5±0.5 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.13
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 38.13
ACD/LogD (pH 7.4): 0.38
ACD/BCF (pH 7.4): 1.14
ACD/KOC (pH 7.4): 38.13
Polar Surface Area: 83 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 53.7±7.0 dyne/cm
Molar Volume: 181.3±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) =  0.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.94E-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):  4412
       log Kow used: 0.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6504.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Hydrazines
       Neutral Organics
       Ureas(substituted)

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.44E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.143E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.89  (KowWin est)
  Log Kaw used:  -14.653  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6313
   Biowin2 (Non-Linear Model)     :   0.3871
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6594  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4953  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0311
   Biowin6 (MITI Non-Linear Model):   0.0185
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2277
 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):  1.19E-006 Pa (8.94E-009 mm Hg)
  Log Koa (Koawin est  ): 15.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.52 
       Octanol/air (Koa) model:  857 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  69.5129 E-12 cm3/molecule-sec
      Half-Life =     0.154 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.846 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  404.8
      Log Koc:  2.607 

 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: 0.89 (estimated)

 Volatilization from Water:
    Henry LC:  5.44E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.682E+013  hours   (7.008E+011 days)
    Half-Life from Model Lake : 1.835E+014  hours   (7.646E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.88  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       1.04e-007       3.61         1000       
   Water     41.8            900          1000       
   Soil      58.1            1.8e+003     1000       
   Sediment  0.0864          8.1e+003     0          
     Persistence Time: 1.04e+003 hr

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