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Search term: NWESJEREGXEVHB-UHFFFAOYSA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 5-Isopropyl-2-methyl-N-[2-(4-morpholinyl)ethyl]-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine | C22H29N5O

5-Isopropyl-2-methyl-N-[2-(4-morpholinyl)ethyl]-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine

  • Molecular FormulaC22H29N5O
  • Average mass379.499 Da
  • Monoisotopic mass379.237213 Da
  • ChemSpider ID1532373

More details:






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

5-Isopropyl-2-methyl-N-[2-(4-morpholinyl)ethyl]-3-phenylpyrazolo[1,5-a]pyrimidin-7-amin [German] [ACD/IUPAC Name]
5-Isopropyl-2-methyl-N-[2-(4-morpholinyl)ethyl]-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine [ACD/IUPAC Name]
5-Isopropyl-2-méthyl-N-[2-(4-morpholinyl)éthyl]-3-phénylpyrazolo[1,5-a]pyrimidin-7-amine [French] [ACD/IUPAC Name]
5-Isopropyl-2-methyl-N-[2-(morpholin-4-yl)ethyl]-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
Pyrazolo[1,5-a]pyrimidin-7-amine, 2-methyl-5-(1-methylethyl)-N-[2-(4-morpholinyl)ethyl]-3-phenyl- [ACD/Index Name]
(5-Isopropyl-2-methyl-3-phenyl-pyrazolo[1,5-a]pyrimidin-7-yl)-(2-morpholin-4-yl-ethyl)-amine
2-methyl-N-(2-morpholin-4-ylethyl)-3-phenyl-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
2-methyl-N-[2-(morpholin-4-yl)ethyl]-3-phenyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
5-isopropyl-2-methyl-N-(2-morpholinoethyl)-3-phenylpyrazolo[1,5-a]pyrimidin-7-amine
899410-27-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.634
Molar Refractivity: 111.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 1.82
ACD/BCF (pH 5.5): 6.41
ACD/KOC (pH 5.5): 51.76
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 137.83
ACD/KOC (pH 7.4): 1112.62
Polar Surface Area: 55 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 45.1±7.0 dyne/cm
Molar Volume: 312.1±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) =  3.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.86E-011  (Modified Grain method)
    Subcooled liquid VP: 9.75E-009 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):  47.94
       log Kow used: 3.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4463.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.30E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.187E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.44  (KowWin est)
  Log Kaw used:  -15.664  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.104
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0179
   Biowin2 (Non-Linear Model)     :   0.0009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8344  (months      )
   Biowin4 (Primary Survey Model) :   2.7619  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3984
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1686
 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):  1.3E-006 Pa (9.75E-009 mm Hg)
  Log Koa (Koawin est  ): 19.104
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31 
       Octanol/air (Koa) model:  3.12E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 367.9850 E-12 cm3/molecule-sec
      Half-Life =     0.029 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.928 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.514E+004
      Log Koc:  4.180 

 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 = 1.951 (BCF = 89.24)
       log Kow used: 3.44 (estimated)

 Volatilization from Water:
    Henry LC:  5.3E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.152E+014  hours   (8.967E+012 days)
    Half-Life from Model Lake : 2.348E+015  hours   (9.782E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              11.74  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.56  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       3.42e-009       0.698        1000       
   Water     9.31            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.689           1.3e+004     0          
     Persistence Time: 2.82e+003 hr




                    

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