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

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

  • Molecular FormulaC21H28N5
  • Average mass350.480 Da
  • Monoisotopic mass350.233917 Da
  • ChemSpider ID5917045

  • Charge - Charge

More details:

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

1-Ethyl-4-(2-ethyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium [ACD/IUPAC Name]
1-Ethyl-4-(2-ethyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)piperazin-1-ium [German] [ACD/IUPAC Name]
1-Éthyl-4-(2-éthyl-5-méthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl)pipérazin-1-ium [French] [ACD/IUPAC Name]
Piperazinium, 1-ethyl-4-(2-ethyl-5-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)- [ACD/Index Name]

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

ZINC05272399 [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: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 1.21
ACD/BCF (pH 5.5): 1.72
ACD/KOC (pH 5.5): 15.05
ACD/LogD (pH 7.4): 2.80
ACD/BCF (pH 7.4): 67.60
ACD/KOC (pH 7.4): 591.34
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) =  4.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  490.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.55E-010  (Modified Grain method)
    Subcooled liquid VP: 4.84E-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):  12.56
       log Kow used: 4.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  737.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.99E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.032E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.34  (KowWin est)
  Log Kaw used:  -12.544  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.884
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4081
   Biowin2 (Non-Linear Model)     :   0.0309
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7896  (months      )
   Biowin4 (Primary Survey Model) :   2.6353  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3330
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7748
 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):  6.45E-006 Pa (4.84E-008 mm Hg)
  Log Koa (Koawin est  ): 16.884
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.465 
       Octanol/air (Koa) model:  1.88E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.944 
       Mackay model           :  0.974 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 322.2142 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.901 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.744E+004
      Log Koc:  4.829 

 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 = 2.640 (BCF = 436.4)
       log Kow used: 4.34 (estimated)

 Volatilization from Water:
    Henry LC:  6.99E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.566E+011  hours   (6.524E+009 days)
    Half-Life from Model Lake : 1.708E+012  hours   (7.117E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              47.43  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    46.97  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       8.23e-007       0.797        1000       
   Water     7.99            1.44e+003    1000       
   Soil      86.6            2.88e+003    1000       
   Sediment  5.42            1.3e+004     0          
     Persistence Time: 3.02e+003 hr

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