ChemSpider 2D Image | N-[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide | C9H13N3O5

N-[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide

  • Molecular FormulaC9H13N3O5
  • Average mass243.217 Da
  • Monoisotopic mass243.085526 Da
  • ChemSpider ID1482440

More details:

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

3-Pyridazinecarboxamide, 1,6-dihydro-N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]-6-oxo- [ACD/Index Name]
N-[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]-6-oxo-1,6-dihydro-3-pyridazincarboxamid [German] [ACD/IUPAC Name]
N-[1,3-Dihydroxy-2-(hydroxymethyl)-2-propanyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide [ACD/IUPAC Name]
N-[1,3-Dihydroxy-2-(hydroxyméthyl)-2-propanyl]-6-oxo-1,6-dihydro-3-pyridazinecarboxamide [French] [ACD/IUPAC Name]
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-oxo-1,6-dihydropyridazine-3-carboxamide
370574-58-6 [RN]
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-6-oxo-1H-pyridazine-3-carboxamide

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

ZINC02316514 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.634
    Molar Refractivity: 55.4±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -2.00
    ACD/LogD (pH 5.5): -1.99
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.96
    ACD/LogD (pH 7.4): -2.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.94
    Polar Surface Area: 131 Å2
    Polarizability: 22.0±0.5 10-24cm3
    Surface Tension: 70.8±7.0 dyne/cm
    Molar Volume: 155.0±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) =  -2.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-017  (Modified Grain method)
    Subcooled liquid VP: 2.11E-014 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):  1.552e+005
       log Kow used: -2.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.90E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.392E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.45  (KowWin est)
  Log Kaw used:  -15.393  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1342
   Biowin2 (Non-Linear Model)     :   0.9797
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8753  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9372  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8268
   Biowin6 (MITI Non-Linear Model):   0.7590
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2632
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.81E-012 Pa (2.11E-014 mm Hg)
  Log Koa (Koawin est  ): 12.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07E+006 
       Octanol/air (Koa) model:  2.15 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.7626 E-12 cm3/molecule-sec
      Half-Life =     0.308 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.692 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -2.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.9E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.223E+013  hours   (3.843E+012 days)
    Half-Life from Model Lake : 1.006E+015  hours   (4.192E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       0.0164          7.05         1000       
   Water     39.2            360          1000       
   Soil      60.8            720          1000       
   Sediment  0.0716          3.24e+003    0          
     Persistence Time: 572 hr

    Click to predict properties on the Chemicalize site


    Advertisement