ChemSpider 2D Image | prinoxodan | C13H14N4O2

prinoxodan

  • Molecular FormulaC13H14N4O2
  • Average mass258.276 Da
  • Monoisotopic mass258.111664 Da
  • ChemSpider ID4515028

More details:

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

111786-07-3 [RN]
2(1H)-Quinazolinone, 3,4-dihydro-3-methyl-6-(1,4,5,6-tetrahydro-6-oxo-3-pyridazinyl)- [ACD/Index Name]
3-Methyl-6-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)-3,4-dihydro-2(1H)-chinazolinon [German] [ACD/IUPAC Name]
3-Methyl-6-(6-oxo-1,4,5,6-tetrahydro-3-pyridazinyl)-3,4-dihydro-2(1H)-quinazolinone [ACD/IUPAC Name]
3-Méthyl-6-(6-oxo-1,4,5,6-tétrahydro-3-pyridazinyl)-3,4-dihydro-2(1H)-quinazolinone [French] [ACD/IUPAC Name]
3-Methyl-6-(6-oxo-1,4,5,6-tetrahydropyridazin-3-yl)-3,4-dihydroquinazolin-2(1H)-one
prinoxodan [INN]
prinoxodan [French] [INN]
prinoxodano [Spanish] [INN]
prinoxodanum [Latin] [INN]
More...

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

6657 [DBID]
RGW 2938 [DBID]
RGW-2938 [DBID]
WHR-2938 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.724
    Molar Refractivity: 69.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.52
    ACD/LogD (pH 5.5): -0.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 21.14
    ACD/LogD (pH 7.4): -0.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 21.14
    Polar Surface Area: 74 Å2
    Polarizability: 27.5±0.5 10-24cm3
    Surface Tension: 61.0±7.0 dyne/cm
    Molar Volume: 175.0±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-011  (Modified Grain method)
    Subcooled liquid VP: 2.41E-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):  1782
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1580 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.33E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.727E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -14.419  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.679
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6246
   Biowin2 (Non-Linear Model)     :   0.3410
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6284  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4751  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0474
   Biowin6 (MITI Non-Linear Model):   0.0147
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2229
 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):  3.21E-007 Pa (2.41E-009 mm Hg)
  Log Koa (Koawin est  ): 15.679
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.34 
       Octanol/air (Koa) model:  1.17E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.5767 E-12 cm3/molecule-sec
      Half-Life =     0.136 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.633 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  524.5
      Log Koc:  2.720 

 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 = 0.271 (BCF = 1.867)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  9.33E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.009E+013  hours   (4.202E+011 days)
    Half-Life from Model Lake :   1.1E+014  hours   (4.584E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       6.47e-007       3.27         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr

    Click to predict properties on the Chemicalize site


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