ChemSpider 2D Image | 7-(2-Ethoxyethyl)-8-[(4-methoxybenzyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C18H23N5O4

7-(2-Ethoxyethyl)-8-[(4-methoxybenzyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC18H23N5O4
  • Average mass373.406 Da
  • Monoisotopic mass373.175018 Da
  • ChemSpider ID2408067

More details:






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

1H-Purine-2,6-dione, 7-(2-ethoxyethyl)-3,7-dihydro-8-[[(4-methoxyphenyl)methyl]amino]-3-methyl- [ACD/Index Name]
7-(2-Ethoxyethyl)-8-[(4-methoxybenzyl)amino]-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
7-(2-Ethoxyethyl)-8-[(4-methoxybenzyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
7-(2-Éthoxyéthyl)-8-[(4-méthoxybenzyl)amino]-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
674295-76-2 [RN]
7-(2-ethoxyethyl)-6-hydroxy-8-[(4-methoxybenzyl)amino]-3-methyl-3,7-dihydro-2H-purin-2-one
7-(2-ethoxyethyl)-8-[(4-methoxyphenyl)methylamino]-3-methylpurine-2,6-dione
7-(2-ethoxyethyl)-8-{[(4-methoxyphenyl)methyl]amino}-3-methyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione

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

BAS 07401873 [DBID]
ZINC01863426 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.631
Molar Refractivity: 98.9±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 22.67
ACD/KOC (pH 5.5): 324.98
ACD/LogD (pH 7.4): 2.08
ACD/BCF (pH 7.4): 22.49
ACD/KOC (pH 7.4): 322.39
Polar Surface Area: 98 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 277.4±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) =  1.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  671.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  292.68  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-015  (Modified Grain method)
    Subcooled liquid VP: 9.66E-013 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):  119.7
       log Kow used: 1.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  48.392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.25E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.187E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.84  (KowWin est)
  Log Kaw used:  -16.292  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.132
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1206
   Biowin2 (Non-Linear Model)     :   0.0046
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1722  (months      )
   Biowin4 (Primary Survey Model) :   3.2680  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2331
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0708
 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):  1.29E-010 Pa (9.66E-013 mm Hg)
  Log Koa (Koawin est  ): 18.132
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.33E+004 
       Octanol/air (Koa) model:  3.33E+005 
   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 =  89.7223 E-12 cm3/molecule-sec
      Half-Life =     0.119 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.431 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    :  34.65
      Log Koc:  1.540 

 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 = 0.717 (BCF = 5.214)
       log Kow used: 1.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.25E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.051E+014  hours   (3.771E+013 days)
    Half-Life from Model Lake : 9.874E+015  hours   (4.114E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.12  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.03  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       1.94e-005       2.86         1000       
   Water     26.8            1.44e+003    1000       
   Soil      73.2            2.88e+003    1000       
   Sediment  0.0889          1.3e+004     0          
     Persistence Time: 1.75e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement