ChemSpider 2D Image | N-(2,4-Dichlorophenyl)-7-(2-furyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide | C17H10Cl2N4O2

N-(2,4-Dichlorophenyl)-7-(2-furyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

  • Molecular FormulaC17H10Cl2N4O2
  • Average mass373.193 Da
  • Monoisotopic mass372.018066 Da
  • ChemSpider ID12555957

More details:

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

N-(2,4-Dichlorophenyl)-7-(2-furyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide [ACD/IUPAC Name]
N-(2,4-Dichlorophényl)-7-(2-furyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide [French] [ACD/IUPAC Name]
N-(2,4-Dichlorphenyl)-7-(2-furyl)pyrazolo[1,5-a]pyrimidin-3-carboxamid [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidine-3-carboxamide, N-(2,4-dichlorophenyl)-7-(2-furanyl)- [ACD/Index Name]
7-Furan-2-yl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (2,4-dichloro-phenyl)-amide
N-(2,4-dichlorophenyl)(7-(2-furyl)(8-hydropyrazolo[1,5-a]pyrimidin-3-yl))carboxamide
N-(2,4-dichlorophenyl)-7-(furan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.727
Molar Refractivity: 95.3±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.32
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 89.22
ACD/KOC (pH 5.5): 866.48
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.85
ACD/KOC (pH 7.4): 862.85
Polar Surface Area: 72 Å2
Polarizability: 37.8±0.5 10-24cm3
Surface Tension: 60.3±7.0 dyne/cm
Molar Volume: 239.5±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  559.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.91E-012  (Modified Grain method)
    Subcooled liquid VP: 8.35E-010 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):  6.799
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.987 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.77E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.824E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -14.445  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4152
   Biowin2 (Non-Linear Model)     :   0.0258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9070  (months      )
   Biowin4 (Primary Survey Model) :   3.1841  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1852
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3952
 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):  1.11E-007 Pa (8.35E-010 mm Hg)
  Log Koa (Koawin est  ): 17.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.9 
       Octanol/air (Koa) model:  1.36E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.2768 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.333 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1468
      Log Koc:  3.167 

 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 = 1.841 (BCF = 69.4)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  8.77E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.29E+013  hours   (5.374E+011 days)
    Half-Life from Model Lake : 1.407E+014  hours   (5.862E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       7.35e-007       2.67         1000       
   Water     9.64            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.502           1.3e+004     0          
     Persistence Time: 2.78e+003 hr

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