ChemSpider 2D Image | 2,2-Diethyl-5,10-dihydro-1H-pyrazolo[1,2-b]phthalazine-1,3(2H)-dione | C15H18N2O2

2,2-Diethyl-5,10-dihydro-1H-pyrazolo[1,2-b]phthalazine-1,3(2H)-dione

  • Molecular FormulaC15H18N2O2
  • Average mass258.316 Da
  • Monoisotopic mass258.136841 Da
  • ChemSpider ID113759

More details:

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

1H-Pyrazolo[1,2-b]phthalazine-1,3(2H)-dione, 2,2-diethyl-5,10-dihydro- [ACD/Index Name]
2,2-Diéthyl-5,10-dihydro-1H-pyrazolo[1,2-b]phtalazine-1,3(2H)-dione [French] [ACD/IUPAC Name]
2,2-Diethyl-5,10-dihydro-1H-pyrazolo[1,2-b]phthalazin-1,3(2H)-dion [German] [ACD/IUPAC Name]
2,2-Diethyl-5,10-dihydro-1H-pyrazolo[1,2-b]phthalazine-1,3(2H)-dione [ACD/IUPAC Name]
1H-Pyrazolo(1,2-b)phthalazine-1,3(2H)-dione, 2,2-diethyl-5,10-dihydro-
1H-Pyrazolo(1,2-b)phthalazine-1,3(2H)-dione, 5,10-dihydro-2,2-diethyl-
2,2-DIETHYL-1H,2H,3H,5H,10H-PYRAZOLIDINO[1,2-B]PHTHALAZINE-1,3-DIONE
2,2-diethyl-2,3,5,10-tetrahydro-1H-pyrazolo(1,2-b)phthalazine-1,3-dione
2,2-DIETHYL-2,3,5,10-TETRAHYDRO-1H-PYRAZOLO[1,2-B]PHTHALAZINE-1,3-DIONE
2,2-DIETHYL-5H,10H-PYRAZOLIDINO[1,2-B]PHTHALAZINE-1,3-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0805215 [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: 370.9±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.8±3.0 kJ/mol
Flash Point: 155.4±23.0 °C
Index of Refraction: 1.615
Molar Refractivity: 72.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.90
ACD/LogD (pH 5.5): 2.00
ACD/BCF (pH 5.5): 19.56
ACD/KOC (pH 5.5): 292.43
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 19.56
ACD/KOC (pH 7.4): 292.43
Polar Surface Area: 41 Å2
Polarizability: 28.7±0.5 10-24cm3
Surface Tension: 54.4±5.0 dyne/cm
Molar Volume: 207.3±5.0 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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  436.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.43E-008  (Modified Grain method)
    Subcooled liquid VP: 1.08E-006 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):  224.6
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5318.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.53E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.677E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -8.841  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.151
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4406
   Biowin2 (Non-Linear Model)     :   0.0845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3216  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0324
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0017
 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):  0.000144 Pa (1.08E-006 mm Hg)
  Log Koa (Koawin est  ): 11.151
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.0348 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.429 
       Mackay model           :  0.625 
       Octanol/air (Koa) model:  0.735 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.1814 E-12 cm3/molecule-sec
      Half-Life =     0.322 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.868 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.527 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4079
      Log Koc:  3.611 

 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 = 1.082 (BCF = 12.07)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  3.53E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.666E+007  hours   (1.111E+006 days)
    Half-Life from Model Lake : 2.908E+008  hours   (1.212E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.66  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  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       0.000617        7.74         1000       
   Water     18.2            900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  0.108           8.1e+003     0          
     Persistence Time: 1.57e+003 hr

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