ChemSpider 2D Image | 2H-purin-2-one, 8-(ethylamino)-3,7-dihydro-6-hydroxy-7-(2-hydroxyethyl)-3-methyl- | C10H15N5O3

2H-purin-2-one, 8-(ethylamino)-3,7-dihydro-6-hydroxy-7-(2-hydroxyethyl)-3-methyl-

  • Molecular FormulaC10H15N5O3
  • Average mass253.258 Da
  • Monoisotopic mass253.117493 Da
  • ChemSpider ID821655

More details:

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

2H-purin-2-one, 8-(ethylamino)-3,7-dihydro-6-hydroxy-7-(2-hydroxyethyl)-3-methyl-
476481-50-2 [RN]
8-(ethylamino)-6-hydroxy-7-(2-hydroxyethyl)-3-methyl-3,7-dihydro-2H-purin-2-one
8-(ethylamino)-7-(2-hydroxyethyl)-3-methyl-1H-purine-2,6(3H,7H)-dione
8-(ETHYLAMINO)-7-(2-HYDROXYETHYL)-3-METHYL-3,7-DIHYDRO-1H-PURINE-2,6-DIONE
8-(ethylamino)-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione
8-Ethylamino-6-hydroxy-7-(2-hydroxy-ethyl)-3-methyl-3,7-dihydro-purin-2-one
8-Ethylamino-7-(2-hydroxy-ethyl)-3-methyl-3,7-dihydro-purine-2,6-dione
MFCD03933731

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

BAS 06502962 [DBID]
ZINC00542846 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.700
    Molar Refractivity: 62.8±0.5 cm3
    #H bond acceptors: 8
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: -0.68
    ACD/LogD (pH 5.5): -0.21
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 18.22
    ACD/LogD (pH 7.4): -0.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 18.19
    Polar Surface Area: 99 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 64.5±7.0 dyne/cm
    Molar Volume: 162.5±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) =  -0.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  583.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  251.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-015  (Modified Grain method)
    Subcooled liquid VP: 4.88E-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):  2201
       log Kow used: -0.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.0315e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.35  (KowWin est)
  Log Kaw used:  -16.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.127
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5520
   Biowin2 (Non-Linear Model)     :   0.2015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6645  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5034  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1112
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6099
 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):  6.51E-011 Pa (4.88E-013 mm Hg)
  Log Koa (Koawin est  ): 16.127
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.61E+004 
       Octanol/air (Koa) model:  3.29E+003 
   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 =  51.7208 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.482 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: -0.35 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.143E+015  hours   (4.764E+013 days)
    Half-Life from Model Lake : 1.247E+016  hours   (5.197E+014 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       3.52e-005       4.96         1000       
   Water     46.2            900          1000       
   Soil      53.8            1.8e+003     1000       
   Sediment  0.089           8.1e+003     0          
     Persistence Time: 977 hr

    Click to predict properties on the Chemicalize site


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