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ChemSpider 2D Image | 3-(6-Chloro-9H-purin-9-yl)-1,2-propanediol | C8H9ClN4O2

3-(6-Chloro-9H-purin-9-yl)-1,2-propanediol

  • Molecular FormulaC8H9ClN4O2
  • Average mass228.636 Da
  • Monoisotopic mass228.041397 Da
  • ChemSpider ID10312334

More details:





Date of deprecation: 11:08, Feb 21, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1,2-Propanediol, 3-(6-chloro-9H-purin-9-yl)- [ACD/Index Name]
3-(6-Chlor-9H-purin-9-yl)-1,2-propandiol [German] [ACD/IUPAC Name]
3-(6-Chloro-9H-purin-9-yl)-1,2-propanediol [ACD/IUPAC Name]
3-(6-Chloro-9H-purin-9-yl)-1,2-propanediol [French] [ACD/IUPAC Name]
1313183-81-1 [RN]
85446-32-8 [RN]
MFCD24665148

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.0 g/cm3
Boiling Point: 513.2±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 82.6±0.0 kJ/mol
Flash Point: 264.2±0.0 °C
Index of Refraction: 1.740
Molar Refractivity: 53.7±0.0 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: -0.85
ACD/LogD (pH 5.5): -0.85
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.21
ACD/LogD (pH 7.4): -0.85
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.21
Polar Surface Area: 84 Å2
Polarizability: 21.3±0.0 10-24cm3
Surface Tension: 71.4±0.0 dyne/cm
Molar Volume: 133.2±0.0 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) =  -1.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  182.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-010  (Modified Grain method)
    Subcooled liquid VP: 6.65E-009 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):  1.739e+004
       log Kow used: -1.24 (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 :   4.67E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.647E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.24  (KowWin est)
  Log Kaw used:  -10.719  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.479
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7737
   Biowin2 (Non-Linear Model)     :   0.4955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8072  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6114  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4250
   Biowin6 (MITI Non-Linear Model):   0.2165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3946
 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):  8.87E-007 Pa (6.65E-009 mm Hg)
  Log Koa (Koawin est  ): 9.479
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.38 
       Octanol/air (Koa) model:  0.00074 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.0559 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.0469 E-12 cm3/molecule-sec
      Half-Life =     0.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (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: -1.24 (estimated)

 Volatilization from Water:
    Henry LC:  4.67E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.896E+009  hours   (7.899E+007 days)
    Half-Life from Model Lake : 2.068E+010  hours   (8.617E+008 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       0.00181         6.25         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr




                    

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