Found 281 results

Search term: MF = 'C_{19}H_{16}N_{6}'
ChemSpider 2D Image | {[2-Methyl-5-(1-pyrrolidinyl)pyrazolo[1,5-a]quinazolin-3-yl]methylene}malononitrile | C19H16N6

{[2-Methyl-5-(1-pyrrolidinyl)pyrazolo[1,5-a]quinazolin-3-yl]methylene}malononitrile

  • Molecular FormulaC19H16N6
  • Average mass328.371 Da
  • Monoisotopic mass328.143646 Da
  • ChemSpider ID1729607

More details:

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

{[2-Methyl-5-(1-pyrrolidinyl)pyrazolo[1,5-a]chinazolin-3-yl]methylen}malononitril [German] [ACD/IUPAC Name]
{[2-Methyl-5-(1-pyrrolidinyl)pyrazolo[1,5-a]quinazolin-3-yl]methylene}malononitrile [ACD/IUPAC Name]
{[2-Méthyl-5-(1-pyrrolidinyl)pyrazolo[1,5-a]quinazolin-3-yl]méthylène}malononitrile [French] [ACD/IUPAC Name]
Propanedinitrile, 2-[[2-methyl-5-(1-pyrrolidinyl)pyrazolo[1,5-a]quinazolin-3-yl]methylene]- [ACD/Index Name]

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

ZINC03178612 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.716
Molar Refractivity: 97.6±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 60.21
ACD/KOC (pH 5.5): 653.82
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 60.21
ACD/KOC (pH 7.4): 653.90
Polar Surface Area: 81 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 57.6±7.0 dyne/cm
Molar Volume: 248.0±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) =  4.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.4E-011  (Modified Grain method)
    Subcooled liquid VP: 2.37E-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):  0.03855
       log Kow used: 4.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14068 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.12E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.569E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.64  (KowWin est)
  Log Kaw used:  -14.894  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0546
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9791  (months      )
   Biowin4 (Primary Survey Model) :   2.8870  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0469
   Biowin6 (MITI Non-Linear Model):   0.0038
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5458
 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):  3.16E-007 Pa (2.37E-009 mm Hg)
  Log Koa (Koawin est  ): 19.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.49 
       Octanol/air (Koa) model:  8.39E+006 
   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 = 157.8201 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.813 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.005250 E-17 cm3/molecule-sec
      Half-Life =   218.285 Days (at 7E11 mol/cm3)
   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    :  1.669E+004
      Log Koc:  4.222 

 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 = 2.871 (BCF = 743.3)
       log Kow used: 4.64 (estimated)

 Volatilization from Water:
    Henry LC:  3.12E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.401E+013  hours   (1.417E+012 days)
    Half-Life from Model Lake :  3.71E+014  hours   (1.546E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              63.14  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.57  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       7.72e-008       1.63         1000       
   Water     7.34            1.44e+003    1000       
   Soil      82.7            2.88e+003    1000       
   Sediment  10              1.3e+004     0          
     Persistence Time: 3.18e+003 hr

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