ChemSpider 2D Image | 1-Methyl-4-[5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-ium | C21H28N5

1-Methyl-4-[5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-ium

  • Molecular FormulaC21H28N5
  • Average mass350.480 Da
  • Monoisotopic mass350.233917 Da
  • ChemSpider ID1490315

  • Charge - Charge

More details:

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

1-Methyl-4-[5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-ium [ACD/IUPAC Name]
1-Methyl-4-[5-(2-methyl-2-propanyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]piperazin-1-ium [German] [ACD/IUPAC Name]
1-Méthyl-4-[5-(2-méthyl-2-propanyl)-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl]pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 4-[5-(1,1-dimethylethyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]-1-methyl- [ACD/Index Name]

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

ZINC02334129 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 1.72
ACD/BCF (pH 5.5): 5.81
ACD/KOC (pH 5.5): 52.33
ACD/LogD (pH 7.4): 2.93
ACD/BCF (pH 7.4): 94.58
ACD/KOC (pH 7.4): 851.87
Polar Surface Area: 38 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.26E-009  (Modified Grain method)
    Subcooled liquid VP: 9.47E-008 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):  17.45
       log Kow used: 4.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1767.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.41E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.320E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.17  (KowWin est)
  Log Kaw used:  -12.464  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1148
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7271  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6190  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2915
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8960
 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):  1.26E-005 Pa (9.47E-008 mm Hg)
  Log Koa (Koawin est  ): 16.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.238 
       Octanol/air (Koa) model:  1.06E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.896 
       Mackay model           :  0.95 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 313.8901 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.534 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.923 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.814E+004
      Log Koc:  4.683 

 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 = 2.511 (BCF = 324.4)
       log Kow used: 4.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.41E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.301E+011  hours   (5.423E+009 days)
    Half-Life from Model Lake :  1.42E+012  hours   (5.916E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              38.38  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    37.99  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       1.88e-007       0.818        1000       
   Water     3.89            4.32e+003    1000       
   Soil      93.5            8.64e+003    1000       
   Sediment  2.6             3.89e+004    0          
     Persistence Time: 8.26e+003 hr

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