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Search term: C13H16N4O3 (Found by molecular formula)
ChemSpider 2D Image | 6-[4-(Dimethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone | C13H16N4O3

6-[4-(Dimethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone

  • Molecular FormulaC13H16N4O3
  • Average mass276.291 Da
  • Monoisotopic mass276.122253 Da
  • ChemSpider ID2149638

More details:

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

3(2H)-Pyridazinone, 6-[4-(dimethylamino)-3-nitrophenyl]-4,5-dihydro-5-methyl- [ACD/Index Name]
6-[4-(Dimethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-[4-(Dimethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
6-[4-(Diméthylamino)-3-nitrophényl]-5-méthyl-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
3-[4-(dimethylamino)-3-nitro-phenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
6-(4-(dimethylamino)-3-nitrophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
6-[4-(dimethylamino)-3-nitrophenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one
6-[4-(dimethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydropyridazin-3(2H)-one

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

MLS000571626 [DBID]
SMR000193511 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.634
Molar Refractivity: 73.4±0.5 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 0.43
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.43
ACD/KOC (pH 5.5): 131.94
ACD/LogD (pH 7.4): 1.37
ACD/BCF (pH 7.4): 6.43
ACD/KOC (pH 7.4): 131.95
Polar Surface Area: 91 Å2
Polarizability: 29.1±0.5 10-24cm3
Surface Tension: 51.2±7.0 dyne/cm
Molar Volume: 205.2±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) =  2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.52E-010  (Modified Grain method)
    Subcooled liquid VP: 3.34E-008 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):  54.27
       log Kow used: 2.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  243.32 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.358E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.92  (KowWin est)
  Log Kaw used:  -9.977  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1057
   Biowin2 (Non-Linear Model)     :   0.0035
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1642  (months      )
   Biowin4 (Primary Survey Model) :   3.0527  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3242
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0584
 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-006 Pa (3.34E-008 mm Hg)
  Log Koa (Koawin est  ): 12.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.674 
       Octanol/air (Koa) model:  1.94 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.8145 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1418
      Log Koc:  3.152 

 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 = 1.546 (BCF = 35.18)
       log Kow used: 2.92 (estimated)

 Volatilization from Water:
    Henry LC:  2.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.772E+008  hours   (1.572E+007 days)
    Half-Life from Model Lake : 4.115E+009  hours   (1.715E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.06  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.95  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       0.000503        3.48         1000       
   Water     11.1            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  0.232           1.3e+004     0          
     Persistence Time: 2.63e+003 hr

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