ChemSpider 2D Image | 9-[2-Deoxy-5-O-(9-phenyl-9H-xanthen-9-yl)-beta-D-erythro-pentofuranosyl]-9H-purine | C29H24N4O4

9-[2-Deoxy-5-O-(9-phenyl-9H-xanthen-9-yl)-β-D-erythro-pentofuranosyl]-9H-purine

  • Molecular FormulaC29H24N4O4
  • Average mass492.525 Da
  • Monoisotopic mass492.179749 Da
  • ChemSpider ID169190

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

9-[2-Deoxy-5-O-(9-phenyl-9H-xanthen-9-yl)-β-D-erythro-pentofuranosyl]-9H-purine [ACD/IUPAC Name]
9-[2-Desoxy-5-O-(9-phenyl-9H-xanthen-9-yl)-β-D-erythro-pentofuranosyl]-9H-purin [German] [ACD/IUPAC Name]
9-[2-Désoxy-5-O-(9-phényl-9H-xanthén-9-yl)-β-D-érythro-pentofuranosyl]-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 9-[2-deoxy-5-O-(9-phenyl-9H-xanthen-9-yl)-β-D-erythro-pentofuranosyl]- [ACD/Index Name]
(2R,3S,5R)-2-[(9-Phenylxanthen-9-yl)oxymethyl]-5-purin-9-yloxolan-3-ol
(2R,3S,5R)-2-{[(9-PHENYL-9H-XANTHEN-9-YL)OXY]METHYL}-5-(9H-PURIN-9-YL)OXOLAN-3-OL
(2R,3S,5R)-2-{[(9-PHENYLXANTHEN-9-YL)OXY]METHYL}-5-(PURIN-9-YL)OXOLAN-3-OL
114155-96-3 [RN]
5'-O-(9-Phenylxanthen-9-yl)-2'-deoxynebularine
PXDN

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

Density: 1.4±0.1 g/cm3
Boiling Point: 715.3±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: 1.722
Molar Refractivity: 137.0±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 751.12
ACD/KOC (pH 5.5): 3979.74
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 752.20
ACD/KOC (pH 7.4): 3985.45
Polar Surface Area: 92 Å2
Polarizability: 54.3±0.5 10-24cm3
Surface Tension: 59.6±7.0 dyne/cm
Molar Volume: 346.2±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.60  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.37E-020  (Modified Grain method)
    Subcooled liquid VP: 8.98E-017 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):  0.007645
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.6842 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.400E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -20.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.810
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0531
   Biowin2 (Non-Linear Model)     :   0.0006
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0051  (months      )
   Biowin4 (Primary Survey Model) :   3.1757  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0883
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9862
 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):  1.2E-014 Pa (8.98E-017 mm Hg)
  Log Koa (Koawin est  ): 24.810
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.51E+008 
       Octanol/air (Koa) model:  1.58E+012 
   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 =  87.5021 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.467 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    :  2.2E+004
      Log Koc:  4.342 

 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 = 2.825 (BCF = 668.1)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.023E+018  hours   (3.76E+017 days)
    Half-Life from Model Lake : 9.844E+019  hours   (4.102E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       1.46e-005       2.93         1000       
   Water     7.49            1.44e+003    1000       
   Soil      83.6            2.88e+003    1000       
   Sediment  8.9             1.3e+004     0          
     Persistence Time: 3.14e+003 hr

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