ChemSpider 2D Image | 2-Amino-7-(((1,3-dihydroxypropan-2-yl)oxy)methyl)-3H-purin-6(7H)-one | C9H13N5O4

2-Amino-7-(((1,3-dihydroxypropan-2-yl)oxy)methyl)-3H-purin-6(7H)-one

  • Molecular FormulaC9H13N5O4
  • Average mass255.231 Da
  • Monoisotopic mass255.096756 Da
  • ChemSpider ID303318

More details:

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

2-Amino-1,7-dihydro-7-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-6H-purin-6-one
2-Amino-7-(((1,3-dihydroxypropan-2-yl)oxy)methyl)-3H-purin-6(7H)-one
2-AMINO-7-((2-HYDROXY-1-(HYDROXYMETHYL)ETHOXY)METHYL)1,7-DIHYDRO-6H-PURIN-6-ONE
2-Amino-7-{[(1,3-dihydroxy-2-propanyl)oxy]methyl}-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-7-{[(1,3-dihydroxy-2-propanyl)oxy]methyl}-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-7-{[(1,3-dihydroxy-2-propanyl)oxy]méthyl}-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,7-dihydro-7-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]- [ACD/Index Name]
84222-50-4 [RN]
2-((2-Amino-6-hydroxy-7H-purin-7-yl)methoxy)-1,3-propanediol
2-amino-7-(1,3-dihydroxypropan-2-yloxymethyl)-1H-purin-6-one
More...

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

6R4O2418X1 [DBID]
AIDS130077 [DBID]
AIDS-130077 [DBID]
AN-786/13142092 [DBID]
NSC 377967 [DBID]
NSC377967 [DBID]
UNII:6R4O2418X1 [DBID]
UNII-6R4O2418X1 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 675.0±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.2 mmHg at 25°C
    Enthalpy of Vaporization: 104.1±3.0 kJ/mol
    Flash Point: 362.0±34.3 °C
    Index of Refraction: 1.761
    Molar Refractivity: 57.9±0.5 cm3
    #H bond acceptors: 9
    #H bond donors: 5
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: -2.07
    ACD/LogD (pH 5.5): -1.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.02
    ACD/LogD (pH 7.4): -1.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 3.04
    Polar Surface Area: 135 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 86.7±7.0 dyne/cm
    Molar Volume: 140.6±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) =  -1.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-016  (Modified Grain method)
    Subcooled liquid VP: 6.13E-014 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):  1e+006
       log Kow used: -1.99 (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:
       Aliphatic Amines
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.54E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.213E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.99  (KowWin est)
  Log Kaw used:  -21.201  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.211
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3624
   Biowin2 (Non-Linear Model)     :   0.0237
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6203  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2247
   Biowin6 (MITI Non-Linear Model):   0.0542
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3832
 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):  8.17E-012 Pa (6.13E-014 mm Hg)
  Log Koa (Koawin est  ): 19.211
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.67E+005 
       Octanol/air (Koa) model:  3.99E+006 
   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 = 106.6881 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.203 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: -1.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.54E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.074E+019  hours   (2.531E+018 days)
    Half-Life from Model Lake : 6.626E+020  hours   (2.761E+019 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       9.18e-009       2.41         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


    Advertisement