ChemSpider 2D Image | 2-[4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide | C21H27N7O5

2-[4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide

  • Molecular FormulaC21H27N7O5
  • Average mass457.483 Da
  • Monoisotopic mass457.207367 Da
  • ChemSpider ID12266548

More details:






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

1-Piperazineacetamide, N-(2,4-dimethoxyphenyl)-4-(2,3,6,7-tetrahydro-1,3-dimethyl-2,6-dioxo-1H-purin-8-yl)- [ACD/Index Name]
2-[4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-yl]-N-(2,4-dimethoxyphenyl)acetamide
N-(2,4-Dimethoxyphenyl)-2-[4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-piperazinyl]acetamid [German] [ACD/IUPAC Name]
N-(2,4-Dimethoxyphenyl)-2-[4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-1-piperazinyl]acetamide [ACD/IUPAC Name]
N-(2,4-Diméthoxyphényl)-2-[4-(1,3-diméthyl-2,6-dioxo-2,3,6,7-tétrahydro-1H-purin-8-yl)-1-pipérazinyl]acétamide [French] [ACD/IUPAC Name]
885900-31-2 [RN]
MFCD07037366
N-(2,4-dimethoxyphenyl)-2-[4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-yl]acetamide
N-(2,4-Dimethoxy-phenyl)-2-[4-(1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)-piperazin-1-yl]-acetamide
N-(2,4-dimethoxyphenyl)-2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)piperazin-1-yl]acetamide

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: 1.633
Molar Refractivity: 118.8±0.3 cm3
#H bond acceptors: 12
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.99
ACD/LogD (pH 5.5): 0.92
ACD/BCF (pH 5.5): 2.80
ACD/KOC (pH 5.5): 68.22
ACD/LogD (pH 7.4): 1.01
ACD/BCF (pH 7.4): 3.48
ACD/KOC (pH 7.4): 84.78
Polar Surface Area: 123 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 63.3±3.0 dyne/cm
Molar Volume: 332.8±3.0 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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  791.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-019  (Modified Grain method)
    Subcooled liquid VP: 5.54E-016 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):  44.45
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  102.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.503E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -23.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.932
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5932
   Biowin2 (Non-Linear Model)     :   0.3218
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5081  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9714  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1469
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5841
 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):  7.39E-014 Pa (5.54E-016 mm Hg)
  Log Koa (Koawin est  ): 23.932
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.06E+007 
       Octanol/air (Koa) model:  2.1E+011 
   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 = 279.0875 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.594 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    :  159.2
      Log Koc:  2.202 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.764E+022  hours   (1.152E+021 days)
    Half-Life from Model Lake : 3.016E+023  hours   (1.257E+022 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.04e-009       0.92         1000       
   Water     52.7            4.32e+003    1000       
   Soil      47.2            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.54e+003 hr




                    

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