ChemSpider 2D Image | 2-{[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}-N-(4-methoxyphenyl)benzamide | C23H22N6O5

2-{[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}-N-(4-methoxyphenyl)benzamide

  • Molecular FormulaC23H22N6O5
  • Average mass462.458 Da
  • Monoisotopic mass462.165161 Da
  • ChemSpider ID2244018

More details:

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

2-{[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}-N-(4-methoxyphenyl)benzamid [German] [ACD/IUPAC Name]
2-{[(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-7H-purin-7-yl)acetyl]amino}-N-(4-methoxyphenyl)benzamide [ACD/IUPAC Name]
2-{[2-(1,3-Diméthyl-2,6-dioxo-1,2,3,6-tétrahydro-7H-purin-7-yl)acétyl]amino}-N-(4-méthoxyphényl)benzamide [French] [ACD/IUPAC Name]
7H-Purine-7-acetamide, 1,2,3,6-tetrahydro-N-[2-[[(4-methoxyphenyl)amino]carbonyl]phenyl]-1,3-dimethyl-2,6-dioxo- [ACD/Index Name]
2-(1,3-dimethyl-2,6-dioxo(1,3,7-trihydropurin-7-yl))-N-{2-[N-(4-methoxyphenyl)carbamoyl]phenyl}acetamide
2-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N-(4-methoxyphenyl)benzamide
2-[2-(1,3-Dimethyl-2,6-dioxo-1,2,3,6-tetrahydro-purin-7-yl)-acetylamino]-N-(4-methoxy-phenyl)-benzamide
827617-82-3 [RN]
MFCD06153215

    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: 1.678
    Molar Refractivity: 123.6±0.5 cm3
    #H bond acceptors: 11
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 2.35
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 26.33
    ACD/KOC (pH 5.5): 361.73
    ACD/LogD (pH 7.4): 2.17
    ACD/BCF (pH 7.4): 26.33
    ACD/KOC (pH 7.4): 361.73
    Polar Surface Area: 126 Å2
    Polarizability: 49.0±0.5 10-24cm3
    Surface Tension: 57.8±7.0 dyne/cm
    Molar Volume: 327.9±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) =  2.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  838.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.59E-021  (Modified Grain method)
    Subcooled liquid VP: 2.86E-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):  5.561
       log Kow used: 2.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.048554 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.02E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.117E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.75  (KowWin est)
  Log Kaw used:  -23.784  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.534
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0796
   Biowin2 (Non-Linear Model)     :   0.9833
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0106  (months      )
   Biowin4 (Primary Survey Model) :   3.6685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0906
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1932
 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):  3.81E-015 Pa (2.86E-017 mm Hg)
  Log Koa (Koawin est  ): 26.534
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.87E+008 
       Octanol/air (Koa) model:  8.39E+013 
   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 =  43.3806 E-12 cm3/molecule-sec
      Half-Life =     0.247 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.959 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    :  331.7
      Log Koc:  2.521 

 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 = 1.418 (BCF = 26.19)
       log Kow used: 2.75 (estimated)

 Volatilization from Water:
    Henry LC:  4.02E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.132E+022  hours   (1.305E+021 days)
    Half-Life from Model Lake : 3.417E+023  hours   (1.424E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               4.05  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.94  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       2.12e-008       5.92         1000       
   Water     12.2            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  0.174           1.3e+004     0          
     Persistence Time: 2.55e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement