ChemSpider 2D Image | 6-DIETHYLAMINO-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE | C12H15N3O2

6-DIETHYLAMINO-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE

  • Molecular FormulaC12H15N3O2
  • Average mass233.266 Da
  • Monoisotopic mass233.116425 Da
  • ChemSpider ID598025

More details:

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

1,4-Phthalazinedione, 6-(diethylamino)-2,3-dihydro- [ACD/Index Name]
29415-71-2 [RN]
6-(diethylamino)-1,2,3,4-tetrahydrophthalazine-1,4-dione
6-(Diéthylamino)-2,3-dihydro-1,4-phtalazinedione [French] [ACD/IUPAC Name]
6-(Diethylamino)-2,3-dihydro-1,4-phthalazindion [German] [ACD/IUPAC Name]
6-(Diethylamino)-2,3-dihydro-1,4-phthalazinedione [ACD/IUPAC Name]
6-(Diethylamino)-2,3-dihydrophthalazine-1,4-dione
6-DIETHYLAMINO-2,3-DIHYDRO-PHTHALAZINE-1,4-DIONE

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

MFCD00157919 [DBID]
TimTec1_004769 [DBID]
ZINC00053635 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.584
    Molar Refractivity: 64.4±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 2
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 1.75
    ACD/LogD (pH 5.5): 1.25
    ACD/BCF (pH 5.5): 5.27
    ACD/KOC (pH 5.5): 113.87
    ACD/LogD (pH 7.4): 1.26
    ACD/BCF (pH 7.4): 5.34
    ACD/KOC (pH 7.4): 115.47
    Polar Surface Area: 61 Å2
    Polarizability: 25.5±0.5 10-24cm3
    Surface Tension: 47.2±3.0 dyne/cm
    Molar Volume: 192.3±3.0 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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.81E-010  (Modified Grain method)
    Subcooled liquid VP: 7.73E-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):  1225
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6986e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.458E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -10.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.919
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4312
   Biowin2 (Non-Linear Model)     :   0.0740
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4289  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2232  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3153
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6322
 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):  1.03E-005 Pa (7.73E-008 mm Hg)
  Log Koa (Koawin est  ): 11.919
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.291 
       Octanol/air (Koa) model:  0.204 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.913 
       Mackay model           :  0.959 
       Octanol/air (Koa) model:  0.942 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.0188 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.510 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.936 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  34.77
      Log Koc:  1.541 

 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 = 0.542 (BCF = 3.485)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.452E+008  hours   (3.105E+007 days)
    Half-Life from Model Lake : 8.129E+009  hours   (3.387E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000218        3.02         1000       
   Water     30.7            900          1000       
   Soil      69.2            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.23e+003 hr

    Click to predict properties on the Chemicalize site


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