ChemSpider 2D Image | 5,7-Dichloro-3-isopropylpyrazolo[1,5-a]pyrimidine | C9H9Cl2N3

5,7-Dichloro-3-isopropylpyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC9H9Cl2N3
  • Average mass230.094 Da
  • Monoisotopic mass229.017349 Da
  • ChemSpider ID19872136

More details:






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

5,7-Dichlor-3-isopropylpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
5,7-Dichloro-3-isopropylpyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5,7-Dichloro-3-isopropylpyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine, 5,7-dichloro-3-(1-methylethyl)- [ACD/Index Name]
[771510-32-8]
5,7-dichloro-3-(1-methylethyl)pyrazolo(1,5-a)pyrimidine
5,7-dichloro-3-(propan-2-yl)pyrazolo[1,5-a]pyrimidine
5,7-dichloro-3-iso-propyl-pyrazolo[1,5-a]pyrimidine
5,7-Dichloro-3-isopropyl-pyrazolo[1,5-a]pyrimidine
5,7-dichloro-3-propan-2-ylpyrazolo[1,5-a]pyrimidine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-15319]
    • Safety:

      20/21/22 Novochemy [NC-15319]
      20/21/36/37/39 Novochemy [NC-15319]
      GHS07; GHS09 Novochemy [NC-15319]
      H332; H403 Novochemy [NC-15319]
      P301+P310; P337+P313 Novochemy [NC-15319]
      R52/53 Novochemy [NC-15319]
      Warning Novochemy [NC-15319]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.655
Molar Refractivity: 57.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 140.45
ACD/KOC (pH 5.5): 1198.93
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 140.45
ACD/KOC (pH 7.4): 1198.93
Polar Surface Area: 30 Å2
Polarizability: 22.9±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 157.5±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  114.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000118  (Modified Grain method)
    Subcooled liquid VP: 0.000901 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):  32.47
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  347.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.91E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.100E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -2.796  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.276
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3278
   Biowin2 (Non-Linear Model)     :   0.0238
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2026  (months      )
   Biowin4 (Primary Survey Model) :   3.1166  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0474
   Biowin6 (MITI Non-Linear Model):   0.0177
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3998
 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):  0.12 Pa (0.000901 mm Hg)
  Log Koa (Koawin est  ): 6.276
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.5E-005 
       Octanol/air (Koa) model:  4.63E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000901 
       Mackay model           :  0.00199 
       Octanol/air (Koa) model:  3.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7680 E-12 cm3/molecule-sec
      Half-Life =     0.724 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.691 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00145 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  158
      Log Koc:  2.199 

 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 = 1.979 (BCF = 95.29)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  3.91E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      24.26  hours   (1.011 days)
    Half-Life from Model Lake :      391.9  hours   (16.33 days)

 Removal In Wastewater Treatment:
    Total removal:              14.30  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.28  percent
    Total to Air:                1.84  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.533           17.4         1000       
   Water     12.5            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 1.52e+003 hr




                    

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