ChemSpider 2D Image | (1S,2R,5R)-5-(6-Chloro-9H-purin-9-yl)-3-(hydroxymethyl)-3-cyclopentene-1,2-diol | C11H11ClN4O3

(1S,2R,5R)-5-(6-Chloro-9H-purin-9-yl)-3-(hydroxymethyl)-3-cyclopentene-1,2-diol

  • Molecular FormulaC11H11ClN4O3
  • Average mass282.683 Da
  • Monoisotopic mass282.051971 Da
  • ChemSpider ID2299709

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(1S,2R,5R)-5-(6-Chlor-9H-purin-9-yl)-3-(hydroxymethyl)-3-cyclopenten-1,2-diol [German] [ACD/IUPAC Name]
(1S,2R,5R)-5-(6-Chloro-9H-purin-9-yl)-3-(hydroxymethyl)-3-cyclopentene-1,2-diol [ACD/IUPAC Name]
(1S,2R,5R)-5-(6-Chloro-9H-purin-9-yl)-3-(hydroxyméthyl)-3-cyclopentène-1,2-diol [French] [ACD/IUPAC Name]
3-Cyclopentene-1,2-diol, 5-(6-chloro-9H-purin-9-yl)-3-(hydroxymethyl)-, (1S,2R,5R)- [ACD/Index Name]
103232-24-2 [RN]
3-Cyclopentene-1,2-diol, 5-(6-chloro-9H-purin-9-yl)-3-(hydroxymethyl)-, (1S-(1α,2α,5β))-
6-Chloroneplanocin

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

Density: 1.9±0.1 g/cm3
Boiling Point: 576.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.8±3.0 kJ/mol
Flash Point: 302.5±32.9 °C
Index of Refraction: 1.828
Molar Refractivity: 65.9±0.5 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.16
ACD/LogD (pH 5.5): 0.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 29.89
ACD/LogD (pH 7.4): 0.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.89
Polar Surface Area: 104 Å2
Polarizability: 26.1±0.5 10-24cm3
Surface Tension: 83.2±7.0 dyne/cm
Molar Volume: 150.3±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) =  -1.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.53E-014  (Modified Grain method)
    Subcooled liquid VP: 6.56E-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):  1.945e+004
       log Kow used: -1.65 (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:
       Vinyl/Allyl Alcohols
       Imidazoles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.83E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.058E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.65  (KowWin est)
  Log Kaw used:  -12.126  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.476
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9067
   Biowin2 (Non-Linear Model)     :   0.5824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8478  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6629  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4701
   Biowin6 (MITI Non-Linear Model):   0.0736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7121
 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):  8.75E-010 Pa (6.56E-012 mm Hg)
  Log Koa (Koawin est  ): 10.476
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.43E+003 
       Octanol/air (Koa) model:  0.00735 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.37 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 129.3603 E-12 cm3/molecule-sec
      Half-Life =     0.083 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.992 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   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: -1.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.83E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.379E+010  hours   (2.241E+009 days)
    Half-Life from Model Lake : 5.868E+011  hours   (2.445E+010 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       0.0361          0.484        1000       
   Water     43.6            360          1000       
   Soil      56.3            720          1000       
   Sediment  0.0797          3.24e+003    0          
     Persistence Time: 428 hr

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