ChemSpider 2D Image | 1-[4-(6-Amino-9h-Purin-9-Yl)phenyl]-3-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea | C26H27N9O

1-[4-(6-Amino-9h-Purin-9-Yl)phenyl]-3-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea

  • Molecular FormulaC26H27N9O
  • Average mass481.552 Da
  • Monoisotopic mass481.233856 Da
  • ChemSpider ID13087732

More details:






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

1-[4-(6-Amino-9H-purin-9-yl)phenyl]-3-[1-(4-methylphenyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]harnstoff [German] [ACD/IUPAC Name]
1-[4-(6-Amino-9H-purin-9-yl)phenyl]-3-[1-(4-methylphenyl)-3-(2-methyl-2-propanyl)-1H-pyrazol-5-yl]urea [ACD/IUPAC Name]
1-[4-(6-Amino-9H-purin-9-yl)phényl]-3-[1-(4-méthylphényl)-3-(2-méthyl-2-propanyl)-1H-pyrazol-5-yl]urée [French] [ACD/IUPAC Name]
1-[4-(6-Amino-9h-Purin-9-Yl)phenyl]-3-[3-Tert-Butyl-1-(4-Methylphenyl)-1h-Pyrazol-5-Yl]urea
Urea, N-[4-(6-amino-9H-purin-9-yl)phenyl]-N'-[3-(1,1-dimethylethyl)-1-(4-methylphenyl)-1H-pyrazol-5-yl]- [ACD/Index Name]
10.1016/j.bmcl.2013.07.050
K9Y

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.711
Molar Refractivity: 138.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.94
ACD/BCF (pH 5.5): 3337.84
ACD/KOC (pH 5.5): 11445.05
ACD/LogD (pH 7.4): 4.96
ACD/BCF (pH 7.4): 3468.33
ACD/KOC (pH 7.4): 11892.50
Polar Surface Area: 129 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 56.2±7.0 dyne/cm
Molar Volume: 353.8±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) =  4.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  764.64  (Adapted Stein & Brown method)
    Melting Pt (deg C):  336.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.83E-019  (Modified Grain method)
    Subcooled liquid VP: 3.01E-015 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):  0.1999
       log Kow used: 4.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04997 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Neutral Organics
       Ureas(substituted)
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.799E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.30  (KowWin est)
  Log Kaw used:  -26.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.117
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1553
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7131  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8226  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6775
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4362
 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):  4.01E-013 Pa (3.01E-015 mm Hg)
  Log Koa (Koawin est  ): 31.117
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.48E+006 
       Octanol/air (Koa) model:  3.21E+018 
   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 = 400.6378 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.222 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    :  1.469E+005
      Log Koc:  5.167 

 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 = 2.611 (BCF = 408.2)
       log Kow used: 4.30 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.445E+025  hours   (1.435E+024 days)
    Half-Life from Model Lake : 3.758E+026  hours   (1.566E+025 days)

 Removal In Wastewater Treatment:
    Total removal:              45.27  percent
    Total biodegradation:        0.44  percent
    Total sludge adsorption:    44.83  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       5.18e-014       0.641        1000       
   Water     3.77            4.32e+003    1000       
   Soil      92.7            8.64e+003    1000       
   Sediment  3.51            3.89e+004    0          
     Persistence Time: 8.37e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement