ChemSpider 2D Image | 5-(1-piperidinyl)-3-pyrazolo[1,5-a]quinazolinecarbonitrile | C16H15N5

5-(1-piperidinyl)-3-pyrazolo[1,5-a]quinazolinecarbonitrile

  • Molecular FormulaC16H15N5
  • Average mass277.324 Da
  • Monoisotopic mass277.132751 Da
  • ChemSpider ID1216793

More details:

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

5-(1-piperidinyl)-3-pyrazolo[1,5-a]quinazolinecarbonitrile
5-(1-Piperidinyl)pyrazolo[1,5-a]chinazolin-3-carbonitril [German] [ACD/IUPAC Name]
5-(1-Piperidinyl)pyrazolo[1,5-a]quinazoline-3-carbonitrile [ACD/IUPAC Name]
5-(1-Pipéridinyl)pyrazolo[1,5-a]quinazoline-3-carbonitrile [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]quinazoline-3-carbonitrile, 5-(1-piperidinyl)- [ACD/Index Name]
124570-60-1 [RN]
5-(piperidin-1-yl)pyrazolo[1,5-a]quinazoline-3-carbonitrile
5-piperidinopyrazolo[1,5-a]quinazoline-3-carbonitrile
MFCD04124309 [MDL number]

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

MLS000327679 [DBID]
SMR000180654 [DBID]
ZINC01386942 [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: 1.737
    Molar Refractivity: 82.0±0.5 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.68
    ACD/LogD (pH 5.5): 2.47
    ACD/BCF (pH 5.5): 44.35
    ACD/KOC (pH 5.5): 525.22
    ACD/LogD (pH 7.4): 2.47
    ACD/BCF (pH 7.4): 44.38
    ACD/KOC (pH 7.4): 525.64
    Polar Surface Area: 57 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 60.1±7.0 dyne/cm
    Molar Volume: 203.9±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) =  4.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  449.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  189.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.55E-009  (Modified Grain method)
    Subcooled liquid VP: 4.99E-007 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):  0.2659
       log Kow used: 4.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1149.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.311E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.01  (KowWin est)
  Log Kaw used:  -11.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.246
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7173
   Biowin2 (Non-Linear Model)     :   0.8163
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2491  (months      )
   Biowin4 (Primary Survey Model) :   3.0944  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0136
   Biowin6 (MITI Non-Linear Model):   0.0133
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3160
 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):  6.65E-005 Pa (4.99E-007 mm Hg)
  Log Koa (Koawin est  ): 15.246
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0451 
       Octanol/air (Koa) model:  433 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.62 
       Mackay model           :  0.783 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  38.2601 E-12 cm3/molecule-sec
      Half-Life =     0.280 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.355 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.701 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1748
      Log Koc:  3.243 

 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 = 2.384 (BCF = 242.1)
       log Kow used: 4.01 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.866E+009  hours   (2.861E+008 days)
    Half-Life from Model Lake : 7.491E+010  hours   (3.121E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              30.52  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.20  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       2.15e-006       6.71         1000       
   Water     8.48            1.44e+003    1000       
   Soil      88.9            2.88e+003    1000       
   Sediment  2.61            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

    Click to predict properties on the Chemicalize site


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