ChemSpider 2D Image | {(2S,5R)-5-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2,5-dihydro-2-furanyl}methanol | C13H16N6O2

{(2S,5R)-5-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2,5-dihydro-2-furanyl}methanol

  • Molecular FormulaC13H16N6O2
  • Average mass288.305 Da
  • Monoisotopic mass288.133484 Da
  • ChemSpider ID405889

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

{(2S,5R)-5-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2,5-dihydro-2-furanyl}methanol [German] [ACD/IUPAC Name]
{(2S,5R)-5-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2,5-dihydro-2-furanyl}methanol [ACD/IUPAC Name]
{(2S,5R)-5-[2-Amino-6-(cyclopropylamino)-9H-purin-9-yl]-2,5-dihydro-2-furanyl}méthanol [French] [ACD/IUPAC Name]
2-Furanmethanol, 5-[2-amino-6-(cyclopropylamino)-9H-purin-9-yl]-2,5-dihydro-, (2S,5R)- [ACD/Index Name]
2-Amino-6-cyclopropylamino-9-(2,3-dideoxy-β-D-glycero-pent-2-eno-furanosyl)purine
cD4G
Cyclo-D4G

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

AIDS028871 [DBID]
AIDS-028871 [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: 671.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.6±3.0 kJ/mol
Flash Point: 359.7±34.3 °C
Index of Refraction: 1.884
Molar Refractivity: 72.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 4
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.35
ACD/LogD (pH 5.5): 0.77
ACD/BCF (pH 5.5): 2.16
ACD/KOC (pH 5.5): 56.77
ACD/LogD (pH 7.4): 0.86
ACD/BCF (pH 7.4): 2.66
ACD/KOC (pH 7.4): 70.11
Polar Surface Area: 111 Å2
Polarizability: 28.8±0.5 10-24cm3
Surface Tension: 86.7±7.0 dyne/cm
Molar Volume: 158.1±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) =  0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.41E-013  (Modified Grain method)
    Subcooled liquid VP: 3.28E-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):  6253
       log Kow used: 0.42 (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:
       Aromatic Amines
       Vinyl/Allyl Ethers
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.462E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.42  (KowWin est)
  Log Kaw used:  -16.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.715
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0458
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4434  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1516
   Biowin6 (MITI Non-Linear Model):   0.0013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1822
 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):  4.37E-009 Pa (3.28E-011 mm Hg)
  Log Koa (Koawin est  ): 16.715
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  686 
       Octanol/air (Koa) model:  1.27E+004 
   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 = 278.0528 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.697 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   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: 0.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.017E+014  hours   (3.34E+013 days)
    Half-Life from Model Lake : 8.746E+015  hours   (3.644E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       6.81e-007       0.552        1000       
   Water     44.7            900          1000       
   Soil      55.2            1.8e+003     1000       
   Sediment  0.0881          8.1e+003     0          
     Persistence Time: 996 hr

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