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ChemSpider 2D Image | 5-Chloropyrazolo[1,5-a]pyrimidine | C6H4ClN3

5-Chloropyrazolo[1,5-a]pyrimidine

  • Molecular FormulaC6H4ClN3
  • Average mass153.569 Da
  • Monoisotopic mass153.009369 Da
  • ChemSpider ID19879358

More details:






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

5-Chloropyrazolo[1,5-a]pyrimidine [ACD/IUPAC Name]
5-Chloropyrazolo[1,5-a]pyrimidine [French] [ACD/IUPAC Name]
5-Chlorpyrazolo[1,5-a]pyrimidin [German] [ACD/IUPAC Name]
MFCD04035683 [MDL number]
Pyrazolo[1,5-a]pyrimidine, 5-chloro- [ACD/Index Name]
??5-chloropyrazolo[1,5-a]pyrimidine
[29274-24-6]
29274-24-6 [RN]
5-chloro-8-hydropyrazolo[1,5-a]pyrimidine
5-chloropyrazolo(1,5-a)pyrimidine
More...

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

CCRIS 4693 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy [NC-05414]
    • Safety:

      20/21/22 Novochemy [NC-05414]
      20/21/36/37/39 Novochemy [NC-05414]
      GHS07; GHS09 Novochemy [NC-05414]
      H332; H403 Novochemy [NC-05414]
      IRRITANT Matrix Scientific 054359
      P309+P311; P211; P242 Novochemy [NC-05414]
      R52/53 Novochemy [NC-05414]
      TBC SynQuest 3H32-5-2D
      Warning Novochemy [NC-05414]

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: 1.713
Molar Refractivity: 39.8±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.26
ACD/BCF (pH 5.5): 5.31
ACD/KOC (pH 5.5): 114.94
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.31
ACD/KOC (pH 7.4): 114.94
Polar Surface Area: 30 Å2
Polarizability: 15.8±0.5 10-24cm3
Surface Tension: 57.1±7.0 dyne/cm
Molar Volume: 101.4±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  68.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00927  (Modified Grain method)
    Subcooled liquid VP: 0.0239 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):  4862
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27060 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.853E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -4.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.135
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4920
   Biowin2 (Non-Linear Model)     :   0.2337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6532  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4608  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2943
   Biowin6 (MITI Non-Linear Model):   0.1616
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0521
 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):  3.19 Pa (0.0239 mm Hg)
  Log Koa (Koawin est  ): 6.135
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-007 
       Octanol/air (Koa) model:  3.35E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.4E-005 
       Mackay model           :  7.53E-005 
       Octanol/air (Koa) model:  2.68E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.3246 E-12 cm3/molecule-sec
      Half-Life =     0.422 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.47E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.96
      Log Koc:  1.278 

 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 = 0.362 (BCF = 2.3)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1689  hours   (70.36 days)
    Half-Life from Model Lake : 1.852E+004  hours   (771.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.639           10.1         1000       
   Water     42.9            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 677 hr




                    

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