ChemSpider 2D Image | 1-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)urea | C23H28N8O4

1-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)urea

  • Molecular FormulaC23H28N8O4
  • Average mass480.520 Da
  • Monoisotopic mass480.223358 Da
  • ChemSpider ID19920684

More details:

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

1-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)harnstoff [German] [ACD/IUPAC Name]
1-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-3-(4-methoxyphenyl)urea [ACD/IUPAC Name]
1-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tétrahydro-1H-purin-8-yl)-1-méthyl-1H-pyrazol-3-yl]-3-(4-méthoxyphényl)urée [French] [ACD/IUPAC Name]
Urea, N-(4-methoxyphenyl)-N'-[1-methyl-5-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-1H-pyrazol-3-yl]- [ACD/Index Name]
1-[5-(2,6-Dioxo-1,3-dipropyl-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-methyl-1H-pyrazol-3-yl]-3-(4-methoxy-phenyl)-urea
CHEMBL286102
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL286102/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.684
Molar Refractivity: 128.7±0.5 cm3
#H bond acceptors: 12
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 177.27
ACD/KOC (pH 5.5): 1414.15
ACD/LogD (pH 7.4): 3.17
ACD/BCF (pH 7.4): 142.50
ACD/KOC (pH 7.4): 1136.73
Polar Surface Area: 137 Å2
Polarizability: 51.0±0.5 10-24cm3
Surface Tension: 56.7±7.0 dyne/cm
Molar Volume: 339.1±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) =  3.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  826.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.18E-020  (Modified Grain method)
    Subcooled liquid VP: 6.06E-017 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):  2.581
       log Kow used: 3.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.001154 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.50E-027  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.891E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.01  (KowWin est)
  Log Kaw used:  -24.735  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  27.745
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6507
   Biowin2 (Non-Linear Model)     :   0.1727
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0791  (months      )
   Biowin4 (Primary Survey Model) :   3.2316  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2818
   Biowin6 (MITI Non-Linear Model):   0.0005
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3226
 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):  8.08E-015 Pa (6.06E-017 mm Hg)
  Log Koa (Koawin est  ): 27.745
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.71E+008 
       Octanol/air (Koa) model:  1.36E+015 
   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 = 214.0181 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.600 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    :  875
      Log Koc:  2.942 

 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 = 1.615 (BCF = 41.22)
       log Kow used: 3.01 (estimated)

 Volatilization from Water:
    Henry LC:  4.5E-027 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.852E+023  hours   (1.188E+022 days)
    Half-Life from Model Lake : 3.111E+024  hours   (1.296E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               5.78  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.65  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       1.07e-009       1.2          1000       
   Water     10.7            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  0.273           1.3e+004     0          
     Persistence Time: 2.69e+003 hr

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