ChemSpider 2D Image | 6-(4-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine | C13H11ClN4

6-(4-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC13H11ClN4
  • Average mass258.706 Da
  • Monoisotopic mass258.067230 Da
  • ChemSpider ID787623

More details:

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

6-(4-Chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
6-(4-Chlorophényl)-2-méthylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
6-(4-Chloro-phenyl)-2-methyl-pyrazolo[1,5-a]pyrimidin-7-ylamine
6-(4-Chlorphenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
85841-04-9 [RN]
Pyrazolo[1,5-a]pyrimidin-7-amine, 6-(4-chlorophenyl)-2-methyl- [ACD/Index Name]
6-(4-chlorophenyl)-2-methyl-8-hydropyrazolo[1,5-a]pyrimidine-7-ylamine
6-(4-chlorophenyl)-2-methylpyrazolo[1,5-a]pyrimidin-7-ylamine
MFCD02661637 [MDL number]

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

A3277/0139415 [DBID]
AH-487/41654787 [DBID]
BAS 05519375 [DBID]
MLS000115969 [DBID]
SMR000092970 [DBID]
ZINC00479099 [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: 1.712
    Molar Refractivity: 71.2±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.52
    ACD/LogD (pH 5.5): 2.98
    ACD/BCF (pH 5.5): 106.11
    ACD/KOC (pH 5.5): 956.43
    ACD/LogD (pH 7.4): 3.02
    ACD/BCF (pH 7.4): 115.86
    ACD/KOC (pH 7.4): 1044.28
    Polar Surface Area: 56 Å2
    Polarizability: 28.2±0.5 10-24cm3
    Surface Tension: 54.5±7.0 dyne/cm
    Molar Volume: 181.8±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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.07E-008  (Modified Grain method)
    Subcooled liquid VP: 2.28E-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):  90.61
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2113.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.280E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -11.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.849
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2629
   Biowin2 (Non-Linear Model)     :   0.0178
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2111  (months      )
   Biowin4 (Primary Survey Model) :   3.1322  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1183
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7884
 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):  0.000304 Pa (2.28E-006 mm Hg)
  Log Koa (Koawin est  ): 13.849
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00987 
       Octanol/air (Koa) model:  17.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.263 
       Mackay model           :  0.441 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 201.1250 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.352 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1957
      Log Koc:  3.292 

 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 = 1.435 (BCF = 27.25)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.616E+009  hours   (1.923E+008 days)
    Half-Life from Model Lake : 5.036E+010  hours   (2.098E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.15  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.04  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       1.6e-006        1.28         1000       
   Water     12.1            1.44e+003    1000       
   Soil      87.7            2.88e+003    1000       
   Sediment  0.179           1.3e+004     0          
     Persistence Time: 2.56e+003 hr

    Click to predict properties on the Chemicalize site


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