ChemSpider 2D Image | 2-Amino-8-methoxy-9-pentofuranosyl-3,9-dihydro-6H-purin-6-one | C11H15N5O6

2-Amino-8-methoxy-9-pentofuranosyl-3,9-dihydro-6H-purin-6-one

  • Molecular FormulaC11H15N5O6
  • Average mass313.267 Da
  • Monoisotopic mass313.102234 Da
  • ChemSpider ID228048

More details:

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

2-Amino-8-methoxy-9-pentofuranosyl-3,9-dihydro-6H-purin-6-on [German] [ACD/IUPAC Name]
2-Amino-8-methoxy-9-pentofuranosyl-3,9-dihydro-6H-purin-6-one [ACD/IUPAC Name]
2-Amino-8-méthoxy-9-pentofuranosyl-3,9-dihydro-6H-purin-6-one [French] [ACD/IUPAC Name]
6H-Purin-6-one, 2-amino-3,9-dihydro-8-methoxy-9-pentofuranosyl- [ACD/Index Name]
2-amino-8-methoxy-9-pentofuranosyl-9H-purin-6-ol
2-Amino-9-(3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-8-methoxy-1,9-dihydro-purin-6-one
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methoxy-1H-purin-6-one
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methoxy-6,9-dihydro-1H-purin-6-one
7057-53-6 [RN]
728-88-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NCIOpen2_009614 [DBID]
NSC90392 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point: 715.4±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.8±3.0 kJ/mol
Flash Point: 386.4±35.7 °C
Index of Refraction: 1.866
Molar Refractivity: 66.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.80
ACD/LogD (pH 5.5): -1.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.07
ACD/LogD (pH 7.4): -1.09
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.07
Polar Surface Area: 164 Å2
Polarizability: 26.4±0.5 10-24cm3
Surface Tension: 103.0±7.0 dyne/cm
Molar Volume: 147.2±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) =  -3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  621.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  269.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-018  (Modified Grain method)
    Subcooled liquid VP: 1.59E-015 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: -3.78 (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
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.16E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.78  (KowWin est)
  Log Kaw used:  -22.889  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7272
   Biowin2 (Non-Linear Model)     :   0.1801
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9781  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7744  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3646
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0813
 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):  2.12E-013 Pa (1.59E-015 mm Hg)
  Log Koa (Koawin est  ): 19.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+007 
       Octanol/air (Koa) model:  3.16E+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 = 223.8300 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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: -3.78 (estimated)

 Volatilization from Water:
    Henry LC:  3.16E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.279E+021  hours   (1.366E+020 days)
    Half-Life from Model Lake : 3.577E+022  hours   (1.491E+021 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       7.84e-009       1.14         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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