ChemSpider 2D Image | 8-{[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino}-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione | C20H27N5O6

8-{[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino}-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC20H27N5O6
  • Average mass433.458 Da
  • Monoisotopic mass433.196136 Da
  • ChemSpider ID143773

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1H-Purine-2,6-dione, 8-[[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]-3,7-dihydro-7-(2-methoxyethyl)-1,3-dimethyl- [ACD/Index Name]
8-{[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino}-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-{[(1R)-1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl]amino}-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-{[(1R)-1-(3,4-Diméthoxyphényl)-2-hydroxyéthyl]amino}-7-(2-méthoxyéthyl)-1,3-diméthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
(8-(1-(3,4-Dimethoxyphenyl)-2-hydroxyethyl)amino)-3,7-dihydro-7-(2-methoxyethyl)-1,3-dimethyl-1H-purine-2,6-dione
114606-56-3 [RN]
1313-22-0 [RN]
1H-Purine-2,6-dione, 8-((1-(3,4-dimethoxyphenyl)-2-hydroxyethyl)amino)-3,7-dihydro-7-(2-methoxyethyl)-1,3-dimethyl-, (R)-
8-[[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]-7-(2-methoxyethyl)-1,3-dimethylpurine-2,6-dione
8-{[(1R)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino}-7-(2-methoxyethyl)-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MKS 492 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 648.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 100.5±3.0 kJ/mol
Flash Point: 346.1±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 110.8±0.5 cm3
#H bond acceptors: 11
#H bond donors: 2
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 1.00
ACD/LogD (pH 5.5): 1.48
ACD/BCF (pH 5.5): 7.82
ACD/KOC (pH 5.5): 151.67
ACD/LogD (pH 7.4): 1.48
ACD/BCF (pH 7.4): 7.82
ACD/KOC (pH 7.4): 151.68
Polar Surface Area: 118 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 49.2±7.0 dyne/cm
Molar Volume: 317.5±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) =  0.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  678.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  296.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.28E-019  (Modified Grain method)
    Subcooled liquid VP: 4.5E-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):  79.64
       log Kow used: 0.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  832.87 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.92E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.065E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (KowWin est)
  Log Kaw used:  -21.616  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.696
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3826
   Biowin2 (Non-Linear Model)     :   0.0537
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1414  (months      )
   Biowin4 (Primary Survey Model) :   3.3879  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0168
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2167
 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):  6E-014 Pa (4.5E-016 mm Hg)
  Log Koa (Koawin est  ): 21.696
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5E+007 
       Octanol/air (Koa) model:  1.22E+009 
   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 = 121.3639 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.058 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    :  10
      Log Koc:  1.000 

 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: 0.08 (estimated)

 Volatilization from Water:
    Henry LC:  5.92E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.059E+020  hours   (8.579E+018 days)
    Half-Life from Model Lake : 2.246E+021  hours   (9.359E+019 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       2.98e-007       2.12         1000       
   Water     48.6            1.44e+003    1000       
   Soil      51.3            2.88e+003    1000       
   Sediment  0.0956          1.3e+004     0          
     Persistence Time: 1.19e+003 hr

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