ChemSpider 2D Image | 7-(2-chlorophenyl)-2-methyl-5-(methylthio)pyrazolo[1,5-a]pyrimidine-6-carbonitrile | C15H11ClN4S

7-(2-chlorophenyl)-2-methyl-5-(methylthio)pyrazolo[1,5-a]pyrimidine-6-carbonitrile

  • Molecular FormulaC15H11ClN4S
  • Average mass314.793 Da
  • Monoisotopic mass314.039307 Da
  • ChemSpider ID2097368

More details:

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

7-(2-Chlorophenyl)-2-methyl-5-(methylsulfanyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile [ACD/IUPAC Name]
7-(2-Chlorophényl)-2-méthyl-5-(méthylsulfanyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile [French] [ACD/IUPAC Name]
7-(2-chlorophenyl)-2-methyl-5-(methylthio)pyrazolo[1,5-a]pyrimidine-6-carbonitrile
7-(2-Chlorphenyl)-2-methyl-5-(methylsulfanyl)pyrazolo[1,5-a]pyrimidin-6-carbonitril [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-6-carbonitrile, 7-(2-chlorophenyl)-2-methyl-5-(methylthio)- [ACD/Index Name]

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

Maybridge4_002395 [DBID]
ZINC00094791 [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: 1.701
Molar Refractivity: 88.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.58
ACD/LogD (pH 5.5): 4.18
ACD/BCF (pH 5.5): 886.95
ACD/KOC (pH 5.5): 4484.43
ACD/LogD (pH 7.4): 4.18
ACD/BCF (pH 7.4): 886.95
ACD/KOC (pH 7.4): 4484.43
Polar Surface Area: 79 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 52.7±7.0 dyne/cm
Molar Volume: 227.6±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) =  4.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.99E-009  (Modified Grain method)
    Subcooled liquid VP: 1.38E-007 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):  1.178
       log Kow used: 4.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2534 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.997E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.29  (KowWin est)
  Log Kaw used:  -9.587  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7769
   Biowin2 (Non-Linear Model)     :   0.8512
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1397  (months      )
   Biowin4 (Primary Survey Model) :   3.0945  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0636
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4947
 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):  1.84E-005 Pa (1.38E-007 mm Hg)
  Log Koa (Koawin est  ): 13.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.163 
       Octanol/air (Koa) model:  18.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.855 
       Mackay model           :  0.929 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.5483 E-12 cm3/molecule-sec
      Half-Life =     0.547 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.566 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2338
      Log Koc:  3.369 

 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 = 2.605 (BCF = 403.1)
       log Kow used: 4.29 (estimated)

 Volatilization from Water:
    Henry LC:  6.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.641E+008  hours   (6.838E+006 days)
    Half-Life from Model Lake :  1.79E+009  hours   (7.459E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              44.73  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.29  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       0.000272        13.1         1000       
   Water     8.08            1.44e+003    1000       
   Soil      87              2.88e+003    1000       
   Sediment  4.87            1.3e+004     0          
     Persistence Time: 3e+003 hr

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