ChemSpider 2D Image | 6,7,8,9-Tetrahydro-8,8-dimethyl-6-oxopyrazolo[1,5-a]quinazoline-3-carbonitrile | C13H12N4O

6,7,8,9-Tetrahydro-8,8-dimethyl-6-oxopyrazolo[1,5-a]quinazoline-3-carbonitrile

  • Molecular FormulaC13H12N4O
  • Average mass240.261 Da
  • Monoisotopic mass240.101105 Da
  • ChemSpider ID1221771

More details:

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

320417-37-6 [RN]
6,7,8,9-Tetrahydro-8,8-dimethyl-6-oxopyrazolo[1,5-a]quinazoline-3-carbonitrile
8,8-Dimethyl-6-oxo-6,7,8,9-tetrahydropyrazolo[1,5-a]chinazolin-3-carbonitril [German] [ACD/IUPAC Name]
8,8-Dimethyl-6-oxo-6,7,8,9-tetrahydropyrazolo[1,5-a]quinazoline-3-carbonitrile [ACD/IUPAC Name]
8,8-Diméthyl-6-oxo-6,7,8,9-tétrahydropyrazolo[1,5-a]quinazoline-3-carbonitrile [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]quinazoline-3-carbonitrile, 6,7,8,9-tetrahydro-8,8-dimethyl-6-oxo- [ACD/Index Name]
8,8-dimethyl-6-oxo-6H,7H,8H,9H-pyrazolo[1,5-a]quinazoline-3-carbonitrile
MFCD00138890 [MDL number]

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

ZINC01393374 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.706
Molar Refractivity: 67.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 14.30
ACD/KOC (pH 5.5): 233.65
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 14.30
ACD/KOC (pH 7.4): 233.65
Polar Surface Area: 71 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 174.3±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  397.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-007  (Modified Grain method)
    Subcooled liquid VP: 9.31E-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):  457.5
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11060 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.336E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -11.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8177
   Biowin2 (Non-Linear Model)     :   0.9335
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2764  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1917  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2356
   Biowin6 (MITI Non-Linear Model):   0.0722
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4818
 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):  0.00124 Pa (9.31E-006 mm Hg)
  Log Koa (Koawin est  ): 12.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00242 
       Octanol/air (Koa) model:  1.88 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0803 
       Mackay model           :  0.162 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2479 E-12 cm3/molecule-sec
      Half-Life =     1.297 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.562 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.121 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  17.85
      Log Koc:  1.252 

 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 = -0.186 (BCF = 0.6523)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.932E+009  hours   (2.055E+008 days)
    Half-Life from Model Lake : 5.381E+010  hours   (2.242E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  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       2.14e-006       31.1         1000       
   Water     27.7            900          1000       
   Soil      72.2            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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