ChemSpider 2D Image | N-sec-Butyl-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine | C18H21ClN4

N-sec-Butyl-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC18H21ClN4
  • Average mass328.839 Da
  • Monoisotopic mass328.145477 Da
  • ChemSpider ID2975178

More details:

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

N-sec-Butyl-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
N-sec-Butyl-3-(4-chlorophényl)-2,5-diméthylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
N-sec-Butyl-3-(4-chlorphenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
Pyrazolo[1,5-a]pyrimidin-7-amine, 3-(4-chlorophenyl)-2,5-dimethyl-N-(1-methylpropyl)- [ACD/Index Name]
850722-29-1 [RN]
N-(butan-2-yl)-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
N-(sec-butyl)-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
N-butan-2-yl-3-(4-chlorophenyl)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
sec-Butyl-[3-(4-chloro-phenyl)-2,5-dimethyl-pyrazolo[1,5-a]pyrimidin-7-yl]-amine

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.627
    Molar Refractivity: 94.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.57
    ACD/LogD (pH 5.5): 4.21
    ACD/BCF (pH 5.5): 880.16
    ACD/KOC (pH 5.5): 4166.23
    ACD/LogD (pH 7.4): 4.31
    ACD/BCF (pH 7.4): 1114.66
    ACD/KOC (pH 7.4): 5276.23
    Polar Surface Area: 42 Å2
    Polarizability: 37.6±0.5 10-24cm3
    Surface Tension: 41.0±7.0 dyne/cm
    Molar Volume: 267.6±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  453.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.51E-009  (Modified Grain method)
    Subcooled liquid VP: 4.1E-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):  0.2634
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15.693 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.234E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -10.324  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.594
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2842
   Biowin2 (Non-Linear Model)     :   0.0118
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9812  (months      )
   Biowin4 (Primary Survey Model) :   2.9625  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2941
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3637
 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):  5.47E-005 Pa (4.1E-007 mm Hg)
  Log Koa (Koawin est  ): 15.594
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0549 
       Octanol/air (Koa) model:  964 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.665 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 224.9361 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.571 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.74 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.588E+004
      Log Koc:  4.413 

 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 = 3.356 (BCF = 2270)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  1.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.153E+008  hours   (3.814E+007 days)
    Half-Life from Model Lake : 9.985E+009  hours   (4.16E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       1.53e-005       1.14         1000       
   Water     5.03            1.44e+003    1000       
   Soil      67.7            2.88e+003    1000       
   Sediment  27.3            1.3e+004     0          
     Persistence Time: 3.88e+003 hr

    Click to predict properties on the Chemicalize site


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