ChemSpider 2D Image | 7-Chloro-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine | C14H11Cl2N3

7-Chloro-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC14H11Cl2N3
  • Average mass292.163 Da
  • Monoisotopic mass291.032990 Da
  • ChemSpider ID4381171

More details:

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

7-Chlor-3-(4-chlorphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
7-Chloro-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
7-Chloro-3-(4-chlorophényl)-2,5-diméthylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 7-chloro-3-(4-chlorophenyl)-2,5-dimethyl- [ACD/Index Name]
7-Chloro-3-(4-chloro-phenyl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidine
897769-21-0 [RN]
AC1NPUFE
AGN-PC-0LOIOF
BB_SC-6316
BBL031665
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

EU-0095942 [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: 1.670
    Molar Refractivity: 78.3±0.5 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 3.49
    ACD/LogD (pH 5.5): 3.67
    ACD/BCF (pH 5.5): 363.20
    ACD/KOC (pH 5.5): 2366.80
    ACD/LogD (pH 7.4): 3.67
    ACD/BCF (pH 7.4): 363.20
    ACD/KOC (pH 7.4): 2366.80
    Polar Surface Area: 30 Å2
    Polarizability: 31.0±0.5 10-24cm3
    Surface Tension: 46.3±7.0 dyne/cm
    Molar Volume: 209.6±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  410.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  170.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-007  (Modified Grain method)
    Subcooled liquid VP: 4.55E-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):  0.9236
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.98E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.869E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -5.914  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3530
   Biowin2 (Non-Linear Model)     :   0.0177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9906  (months      )
   Biowin4 (Primary Survey Model) :   2.9585  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0207
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1892
 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):  0.000607 Pa (4.55E-006 mm Hg)
  Log Koa (Koawin est  ): 10.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00495 
       Octanol/air (Koa) model:  0.0153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.152 
       Mackay model           :  0.283 
       Octanol/air (Koa) model:  0.55 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.1286 E-12 cm3/molecule-sec
      Half-Life =     0.222 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.667 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.218 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3236
      Log Koc:  3.510 

 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 = 3.059 (BCF = 1146)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  2.98E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.358E+004  hours   (1399 days)
    Half-Life from Model Lake : 3.665E+005  hours   (1.527E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.0617          5.33         1000       
   Water     8.31            1.44e+003    1000       
   Soil      72.1            2.88e+003    1000       
   Sediment  19.5            1.3e+004     0          
     Persistence Time: 2.52e+003 hr

    Click to predict properties on the Chemicalize site


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