ChemSpider 2D Image | 7-Hydroxy-2-(tetrahydro-2H-pyran-2-ylamino)-3,7-dihydro-6H-purin-6-one | C10H13N5O3

7-Hydroxy-2-(tetrahydro-2H-pyran-2-ylamino)-3,7-dihydro-6H-purin-6-one

  • Molecular FormulaC10H13N5O3
  • Average mass251.242 Da
  • Monoisotopic mass251.101837 Da
  • ChemSpider ID114978

More details:






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

6H-Purin-6-one, 3,7-dihydro-7-hydroxy-2-[(tetrahydro-2H-pyran-2-yl)amino]- [ACD/Index Name]
7-Hydroxy-2-(tetrahydro-2H-pyran-2-ylamino)-3,7-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
7-Hydroxy-2-(tetrahydro-2H-pyran-2-ylamino)-3,7-dihydro-6H-purin-6-one [ACD/IUPAC Name]
7-Hydroxy-2-(tétrahydro-2H-pyran-2-ylamino)-3,7-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
1,7-Dihydro-7-hydroxy-2-((tetrahydro-2H-pyran-2-yl)amino)-6H-purin-6-one
107550-41-4 [RN]
6H-Purin-6-one, 1,7-dihydro-7-hydroxy-2-((tetrahydro-2H-pyran-2-yl)amino)-
N(2)-Tetrahydropyranyl-7-hydroxyguanine
N(sup 2)-Tetrahydropyranyl-7-hydroxyguanine
N2-TETRAHYDROPYRANYL-7-HYDROXYGUANINE

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

Density: 1.8±0.1 g/cm3
Boiling Point: 563.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 294.6±32.9 °C
Index of Refraction: 1.817
Molar Refractivity: 60.2±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.70
ACD/LogD (pH 5.5): -0.35
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 15.32
ACD/LogD (pH 7.4): -0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 15.27
Polar Surface Area: 101 Å2
Polarizability: 23.9±0.5 10-24cm3
Surface Tension: 83.6±7.0 dyne/cm
Molar Volume: 138.8±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) =  -0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  239.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.16E-013  (Modified Grain method)
    Subcooled liquid VP: 8.73E-011 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):  9.435e+004
       log Kow used: -0.71 (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 :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.458E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0468
   Biowin2 (Non-Linear Model)     :   0.0027
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5003  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3671  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0920
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2350
 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):  1.16E-008 Pa (8.73E-011 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  258 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 266.1293 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.937 Min
   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    :  77.67
      Log Koc:  1.890 

 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: -0.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-018 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 6.367E+014  hours   (2.653E+013 days)
    Half-Life from Model Lake : 6.946E+015  hours   (2.894E+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       3.32e-007       0.965        1000       
   Water     46.3            900          1000       
   Soil      53.6            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 974 hr




                    

Click to predict properties on the Chemicalize site






Advertisement