ChemSpider 2D Image | 8-[Bis(2-hydroxyethyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione | C10H15N5O4

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

  • Molecular FormulaC10H15N5O4
  • Average mass269.257 Da
  • Monoisotopic mass269.112396 Da
  • ChemSpider ID589494

More details:

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

1H-Purine-2,6-dione, 8-[bis(2-hydroxyethyl)amino]-3,7-dihydro-3-methyl- [ACD/Index Name]
8-[Bis(2-hydroxyethyl)amino]-3-methyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[Bis(2-hydroxyethyl)amino]-3-methyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[Bis(2-hydroxyéthyl)amino]-3-méthyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
299419-45-7 [RN]
8-[bis(2-hydroxyethyl)amino]-3-methyl-1,3,7-trihydropurine-2,6-dione
8-[Bis-(2-hydroxy-ethyl)-amino]-3-methyl-3,7-dihydro-purine-2,6-dione
8-[bis(2-hydroxyethyl)amino]-3-methyl-7H-purine-2,6-dione
8-[bis(2-hydroxyethyl)amino]-6-hydroxy-3-methyl-3,7-dihydro-2H-purin-2-one
AC1LDXEP
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00162613 [DBID]
ZINC00040188 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.669
    Molar Refractivity: 64.9±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -1.99
    ACD/LogD (pH 5.5): -1.28
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 4.82
    ACD/LogD (pH 7.4): -1.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 4.81
    Polar Surface Area: 122 Å2
    Polarizability: 25.7±0.5 10-24cm3
    Surface Tension: 88.4±3.0 dyne/cm
    Molar Volume: 173.9±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) =  -1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  655.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  285.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-019  (Modified Grain method)
    Subcooled liquid VP: 5.12E-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):  1.434e+004
       log Kow used: -1.41 (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 :   2.86E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.648E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.41  (KowWin est)
  Log Kaw used:  -17.932  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.522
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7316
   Biowin2 (Non-Linear Model)     :   0.3096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6693  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4302  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3466
   Biowin6 (MITI Non-Linear Model):   0.0877
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0511
 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):  6.83E-014 Pa (5.12E-016 mm Hg)
  Log Koa (Koawin est  ): 16.522
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.39E+007 
       Octanol/air (Koa) model:  8.17E+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 =  67.2474 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.909 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: -1.41 (estimated)

 Volatilization from Water:
    Henry LC:  2.86E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.359E+016  hours   (1.4E+015 days)
    Half-Life from Model Lake : 3.665E+017  hours   (1.527E+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       0.00143         3.82         1000       
   Water     46.5            900          1000       
   Soil      53.4            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 970 hr

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