ChemSpider 2D Image | 6-Chloro-9-pentofuranosyl-9H-purine | C10H11ClN4O4

6-Chloro-9-pentofuranosyl-9H-purine

  • Molecular FormulaC10H11ClN4O4
  • Average mass286.672 Da
  • Monoisotopic mass286.046875 Da
  • ChemSpider ID191782

More details:

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

2-(6-Chlor-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydro-3,4-furandiol
2-(6-Chloro-9H-purin-9-yl)-5-(hydroxymethyl)tetrahydro-3,4-furandiol
2-(6-Chloro-9H-purin-9-yl)-5-(hydroxyméthyl)tétrahydro-3,4-furanediol
6-Chlor-9-pentofuranosyl-9H-purin [German] [ACD/IUPAC Name]
6-Chloro-9-pentofuranosyl-9H-purine [ACD/IUPAC Name]
6-Chloro-9-pentofuranosyl-9H-purine [French] [ACD/IUPAC Name]
9H-Purine, 6-chloro-9-pentofuranosyl- [ACD/Index Name]
(C-6-chloropurine ribofuranoside)2-(6-Chloro-purin-9-yl)-5-hydroxymethyl-tetrahydro-furan-3,4-diol
2-(3-Methylphenyl)pyrrolidine [ACD/IUPAC Name]
2-(6-Chloro-9H-in-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
More...

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

AIDS159827 [DBID]
AIDS-159827 [DBID]
EU-0034016 [DBID]
NSC 4910 [DBID]
NSC407185 [DBID]
NSC4910 [DBID]

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

Density: 2.0±0.1 g/cm3
Boiling Point: 614.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.9±3.0 kJ/mol
Flash Point: 325.6±34.3 °C
Index of Refraction: 1.846
Molar Refractivity: 62.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.56
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 17.19
ACD/LogD (pH 7.4): -0.26
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.19
Polar Surface Area: 114 Å2
Polarizability: 24.8±0.5 10-24cm3
Surface Tension: 90.9±7.0 dyne/cm
Molar Volume: 140.7±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) =  -0.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  513.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.88  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.8E-013  (Modified Grain method)
    MP  (exp database):  161-163 de deg C
    Subcooled liquid VP: 6.95E-012 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):  3654
       log Kow used: -0.83 (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:
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.47E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.891E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.83  (KowWin est)
  Log Kaw used:  -15.221  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5575
   Biowin2 (Non-Linear Model)     :   0.0409
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8303  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4660
   Biowin6 (MITI Non-Linear Model):   0.0516
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5678
 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):  9.27E-010 Pa (6.95E-012 mm Hg)
  Log Koa (Koawin est  ): 14.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.24E+003 
       Octanol/air (Koa) model:  60.4 
   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 =  63.6884 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.015 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: -0.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.47E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.744E+013  hours   (2.81E+012 days)
    Half-Life from Model Lake : 7.357E+014  hours   (3.065E+013 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       1.35e-005       4.03         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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