ChemSpider 2D Image | 6-[4-(Diethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone | C15H20N4O3

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

  • Molecular FormulaC15H20N4O3
  • Average mass304.344 Da
  • Monoisotopic mass304.153534 Da
  • ChemSpider ID2149069

More details:

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

3(2H)-Pyridazinone, 6-[4-(diethylamino)-3-nitrophenyl]-4,5-dihydro-5-methyl- [ACD/Index Name]
6-[4-(Diethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinon [German] [ACD/IUPAC Name]
6-[4-(Diethylamino)-3-nitrophenyl]-5-methyl-4,5-dihydro-3(2H)-pyridazinone [ACD/IUPAC Name]
6-[4-(Diéthylamino)-3-nitrophényl]-5-méthyl-4,5-dihydro-3(2H)-pyridazinone [French] [ACD/IUPAC Name]
(R)-DNMDP
(S)-DNMDP
1630760-60-9 [RN]
3-[4-(diethylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
328104-79-6 [RN]
6-(4-(diethylamino)-3-nitrophenyl)-5-methyl-4,5-dihydropyridazin-3(2H)-one
More...

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

MLS000571394 [DBID]
SMR000193479 [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: 1.613
    Molar Refractivity: 82.6±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.49
    ACD/LogD (pH 5.5): 2.12
    ACD/BCF (pH 5.5): 24.10
    ACD/KOC (pH 5.5): 339.51
    ACD/LogD (pH 7.4): 2.12
    ACD/BCF (pH 7.4): 24.12
    ACD/KOC (pH 7.4): 339.68
    Polar Surface Area: 91 Å2
    Polarizability: 32.7±0.5 10-24cm3
    Surface Tension: 48.5±7.0 dyne/cm
    Molar Volume: 237.3±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.86  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.74E-011  (Modified Grain method)
    Subcooled liquid VP: 8.6E-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):  5.414
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  22.602 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.985E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -9.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.631
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0924
   Biowin2 (Non-Linear Model)     :   0.0024
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1022  (months      )
   Biowin4 (Primary Survey Model) :   3.0123  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3088
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0064
 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):  1.15E-006 Pa (8.6E-009 mm Hg)
  Log Koa (Koawin est  ): 13.631
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.62 
       Octanol/air (Koa) model:  10.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  55.5156 E-12 cm3/molecule-sec
      Half-Life =     0.193 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  5293
      Log Koc:  3.724 

 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 = 2.303 (BCF = 200.7)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  4.54E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.25E+008  hours   (9.374E+006 days)
    Half-Life from Model Lake : 2.454E+009  hours   (1.023E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              25.72  percent
    Total biodegradation:        0.29  percent
    Total sludge adsorption:    25.43  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       0.00313         4.62         1000       
   Water     8.74            1.44e+003    1000       
   Soil      89.2            2.88e+003    1000       
   Sediment  2.05            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

    Click to predict properties on the Chemicalize site


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