Found 1110 results

Search term: MF = 'C_{11}H_{8}ClN_{3}'
ChemSpider 2D Image | 5-Chloro-2-methylpyrazolo[1,5-a]quinazoline | C11H8ClN3

5-Chloro-2-methylpyrazolo[1,5-a]quinazoline

  • Molecular FormulaC11H8ClN3
  • Average mass217.654 Da
  • Monoisotopic mass217.040680 Da
  • ChemSpider ID5474943

More details:

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

5-Chlor-2-methylpyrazolo[1,5-a]chinazolin [German] [ACD/IUPAC Name]
5-Chloro-2-methylpyrazolo[1,5-a]quinazoline [ACD/IUPAC Name]
5-Chloro-2-méthylpyrazolo[1,5-a]quinazoline [French] [ACD/IUPAC Name]
885525-06-4 [RN]
Pyrazolo[1,5-a]quinazoline, 5-chloro-2-methyl- [ACD/Index Name]
5-Chloro-2-methyl-pyrazolo[1,5-a]quinazoline
MFCD08271781 [MDL number]

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

ZINC04218774 [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: 1.716
    Molar Refractivity: 60.1±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: 3.08
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 70.48
    ACD/KOC (pH 5.5): 731.92
    ACD/LogD (pH 7.4): 2.73
    ACD/BCF (pH 7.4): 70.49
    ACD/KOC (pH 7.4): 731.95
    Polar Surface Area: 30 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 51.7±7.0 dyne/cm
    Molar Volume: 152.8±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) =  3.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  353.12  (Adapted Stein & Brown method)
    Melting Pt (deg C):  131.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.47E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000111 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):  6.166
       log Kow used: 3.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  202.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.63E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.399E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.10  (KowWin est)
  Log Kaw used:  -5.723  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.823
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5162
   Biowin2 (Non-Linear Model)     :   0.1794
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4367  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2998  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1533
   Biowin6 (MITI Non-Linear Model):   0.0444
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4151
 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):  0.0148 Pa (0.000111 mm Hg)
  Log Koa (Koawin est  ): 8.823
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000203 
       Octanol/air (Koa) model:  0.000163 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00727 
       Mackay model           :  0.016 
       Octanol/air (Koa) model:  0.0129 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.2165 E-12 cm3/molecule-sec
      Half-Life =     1.721 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0116 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  355.3
      Log Koc:  2.551 

 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 = 1.689 (BCF = 48.82)
       log Kow used: 3.10 (estimated)

 Volatilization from Water:
    Henry LC:  4.63E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.866E+004  hours   (777.4 days)
    Half-Life from Model Lake : 2.037E+005  hours   (8486 days)

 Removal In Wastewater Treatment:
    Total removal:               6.64  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.50  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       0.265           41.3         1000       
   Water     14              900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.399           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement