ChemSpider 2D Image | N-{4-[(6-Ethyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide | C24H25N5O

N-{4-[(6-Ethyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide

  • Molecular FormulaC24H25N5O
  • Average mass399.488 Da
  • Monoisotopic mass399.205902 Da
  • ChemSpider ID1486424

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

Acetamide, N-[4-[(6-ethyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl]- [ACD/Index Name]
N-{4-[(6-Ethyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamid [German] [ACD/IUPAC Name]
N-{4-[(6-Ethyl-2,5-dimethyl-3-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phenyl}acetamide [ACD/IUPAC Name]
N-{4-[(6-Éthyl-2,5-diméthyl-3-phénylpyrazolo[1,5-a]pyrimidin-7-yl)amino]phényl}acétamide [French] [ACD/IUPAC Name]
899384-34-0 [RN]
AC1LZ3QJ
AGN-PC-0KAHK3
CHEMBL1334906
MLS000762847
MolPort-002-643-422
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02326036 [DBID]

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: 1.647
Molar Refractivity: 119.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.41
ACD/LogD (pH 5.5): 3.48
ACD/BCF (pH 5.5): 259.63
ACD/KOC (pH 5.5): 1839.92
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 270.24
ACD/KOC (pH 7.4): 1915.07
Polar Surface Area: 71 Å2
Polarizability: 47.3±0.5 10-24cm3
Surface Tension: 45.2±7.0 dyne/cm
Molar Volume: 328.1±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-014  (Modified Grain method)
    Subcooled liquid VP: 1.98E-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):  0.2522
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.135 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.81E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.462E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -16.940  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8259
   Biowin2 (Non-Linear Model)     :   0.8390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9246  (months      )
   Biowin4 (Primary Survey Model) :   3.1677  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4054
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6748
 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):  2.64E-009 Pa (1.98E-011 mm Hg)
  Log Koa (Koawin est  ): 21.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.14E+003 
       Octanol/air (Koa) model:  1.32E+009 
   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 = 281.5281 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.355 Min
   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    :  6.324E+004
      Log Koc:  4.801 

 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 = 2.985 (BCF = 967.1)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  2.81E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.165E+015  hours   (1.735E+014 days)
    Half-Life from Model Lake : 4.543E+016  hours   (1.893E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              69.95  percent
    Total biodegradation:        0.62  percent
    Total sludge adsorption:    69.33  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       9.86e-008       0.912        1000       
   Water     6.9             1.44e+003    1000       
   Soil      79.9            2.88e+003    1000       
   Sediment  13.2            1.3e+004     0          
     Persistence Time: 3.29e+003 hr




                    

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