ChemSpider 2D Image | 2-{2-[(5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy}ethanol | C20H26N4O2

2-{2-[(5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy}ethanol

  • Molecular FormulaC20H26N4O2
  • Average mass354.446 Da
  • Monoisotopic mass354.205566 Da
  • ChemSpider ID1532513

More details:

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

2-{2-[(5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy}ethanol [ACD/IUPAC Name]
2-{2-[(5-Isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy}ethanol [German] [ACD/IUPAC Name]
2-{2-[(5-Isopropyl-2-méthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl)amino]éthoxy}éthanol [French] [ACD/IUPAC Name]
Ethanol, 2-[2-[[2-methyl-5-(1-methylethyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl]amino]ethoxy]- [ACD/Index Name]
2-(2-((5-isopropyl-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino)ethoxy)ethanol
2-(2-{[2-methyl-3-phenyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}ethoxy)ethanol
2-[2-(5-Isopropyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-ylamino)-ethoxy]-ethanol
2-[2-[(2-methyl-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-yl)amino]ethoxy]ethanol
896071-58-2 [RN]

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

ZINC02433676 [DBID]

    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: 1.607
    Molar Refractivity: 101.9±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 2.34
    ACD/LogD (pH 5.5): 2.73
    ACD/BCF (pH 5.5): 65.11
    ACD/KOC (pH 5.5): 629.14
    ACD/LogD (pH 7.4): 2.88
    ACD/BCF (pH 7.4): 90.36
    ACD/KOC (pH 7.4): 873.18
    Polar Surface Area: 72 Å2
    Polarizability: 40.4±0.5 10-24cm3
    Surface Tension: 43.5±7.0 dyne/cm
    Molar Volume: 295.0±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) =  2.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.3E-013  (Modified Grain method)
    Subcooled liquid VP: 7.37E-011 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):  20.06
       log Kow used: 2.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7719.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.87E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.465E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.88  (KowWin est)
  Log Kaw used:  -16.441  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3938
   Biowin2 (Non-Linear Model)     :   0.0359
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3045  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2155  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0579
   Biowin6 (MITI Non-Linear Model):   0.0068
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4289
 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):  9.83E-009 Pa (7.37E-011 mm Hg)
  Log Koa (Koawin est  ): 19.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  305 
       Octanol/air (Koa) model:  5.14E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 254.3761 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  310.7
      Log Koc:  2.492 

 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 = 0.871 (BCF = 7.422)
       log Kow used: 2.88 (estimated)

 Volatilization from Water:
    Henry LC:  8.87E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.243E+015  hours   (5.178E+013 days)
    Half-Life from Model Lake : 1.356E+016  hours   (5.649E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               4.79  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.67  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       1.19e-007       1.01         1000       
   Water     13.4            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.76e+003 hr

    Click to predict properties on the Chemicalize site


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