ChemSpider 2D Image | 3-(2-amino-6-hydroxy-7H-purin-7-yl)propane-1,2-diol | C8H11N5O3

3-(2-amino-6-hydroxy-7H-purin-7-yl)propane-1,2-diol

  • Molecular FormulaC8H11N5O3
  • Average mass225.205 Da
  • Monoisotopic mass225.086182 Da
  • ChemSpider ID326370

More details:

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

2-Amino-7-(2,3-dihydroxypropyl)-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-7-(2,3-dihydroxypropyl)-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-7-(2,3-dihydroxypropyl)-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
3-(2-amino-6-hydroxy-7H-purin-7-yl)propane-1,2-diol
6H-Purin-6-one, 2-amino-7-(2,3-dihydroxypropyl)-3,7-dihydro- [ACD/Index Name]
2-Amino-7-(2,3-dihydroxy-propyl)-1,7-dihydro-purin-6-one

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

AIDS021149 [DBID]
AIDS-021149 [DBID]
AIDS160587 [DBID]
AIDS-160587 [DBID]
NCI60_012425 [DBID]
NSC637510 [DBID]

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

Density: 1.9±0.1 g/cm3
Boiling Point: 685.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.6±3.0 kJ/mol
Flash Point: 368.5±34.3 °C
Index of Refraction: 1.832
Molar Refractivity: 51.9±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.50
ACD/LogD (pH 5.5): -1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.56
ACD/LogD (pH 7.4): -1.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.59
Polar Surface Area: 126 Å2
Polarizability: 20.6±0.5 10-24cm3
Surface Tension: 98.0±7.0 dyne/cm
Molar Volume: 118.0±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) =  -2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  565.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  243.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.07E-015  (Modified Grain method)
    Subcooled liquid VP: 4.78E-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):  1e+006
       log Kow used: -2.84 (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 :   1.32E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.134E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.84  (KowWin est)
  Log Kaw used:  -19.268  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.428
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7240
   Biowin2 (Non-Linear Model)     :   0.5348
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8865  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6733  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2631
   Biowin6 (MITI Non-Linear Model):   0.0899
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6145
 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):  6.37E-011 Pa (4.78E-013 mm Hg)
  Log Koa (Koawin est  ): 16.428
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E+004 
       Octanol/air (Koa) model:  6.58E+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 =  90.4876 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.418 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: -2.84 (estimated)

 Volatilization from Water:
    Henry LC:  1.32E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.656E+017  hours   (2.773E+016 days)
    Half-Life from Model Lake : 7.261E+018  hours   (3.026E+017 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       9.41e-008       2.84         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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