ChemSpider 2D Image | 8-[(2-Hydroxyethyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C8H11N5O3

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

  • Molecular FormulaC8H11N5O3
  • Average mass225.205 Da
  • Monoisotopic mass225.086182 Da
  • ChemSpider ID1300324

More details:






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

1H-Purine-2,6-dione, 3,7-dihydro-8-[(2-hydroxyethyl)amino]-3-methyl- [ACD/Index Name]
2H-purin-2-one, 3,7-dihydro-6-hydroxy-8-[(2-hydroxyethyl)amino]-3-methyl-
8-[(2-Hydroxyethyl)amino]-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(2-Hydroxyethyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(2-Hydroxyéthyl)amino]-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
1H-Purine-2,6-dione, 3,7-dihydro-8-[(2-hydroxyethyl)amino]-3-methyl- (9CI)
625822-51-7 [RN]
6-Hydroxy-8-(2-hydroxy-ethylamino)-3-methyl-3,7-dihydro-purin-2-one
6-hydroxy-8-[(2-hydroxyethyl)amino]-3-methyl-3,7-dihydro-2H-purin-2-one
8-(2-Hydroxy-ethylamino)-3-methyl-3,7-dihydro-purine-2,6-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04914682 [DBID]
ZINC01858420 [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: 1.690
Molar Refractivity: 54.0±0.3 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: -1.33
ACD/LogD (pH 5.5): -0.70
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.87
ACD/LogD (pH 7.4): -0.70
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 9.95
Polar Surface Area: 110 Å2
Polarizability: 21.4±0.5 10-24cm3
Surface Tension: 92.2±3.0 dyne/cm
Molar Volume: 141.4±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) =  -1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.17E-016  (Modified Grain method)
    Subcooled liquid VP: 1.51E-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):  2.413e+004
       log Kow used: -1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.88E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.121E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.39  (KowWin est)
  Log Kaw used:  -17.929  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.539
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5653
   Biowin2 (Non-Linear Model)     :   0.2732
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7265  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1448
   Biowin6 (MITI Non-Linear Model):   0.0349
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6634
 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):  2.01E-011 Pa (1.51E-013 mm Hg)
  Log Koa (Koawin est  ): 16.539
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E+005 
       Octanol/air (Koa) model:  8.49E+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 =  52.4025 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.449 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: -1.39 (estimated)

 Volatilization from Water:
    Henry LC:  2.88E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.051E+016  hours   (1.271E+015 days)
    Half-Life from Model Lake : 3.328E+017  hours   (1.387E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       4.21e-006       4.9          1000       
   Water     46.4            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr




                    

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