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ChemSpider 2D Image | 8-[(1S,2S,4R,5S,6S)-3-Oxatricyclo[3.2.1.0~2,4~]oct-6-yl]-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione | C18H24N4O3

8-[(1S,2S,4R,5S,6S)-3-Oxatricyclo[3.2.1.02,4]oct-6-yl]-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione

  • Molecular FormulaC18H24N4O3
  • Average mass344.408 Da
  • Monoisotopic mass344.184845 Da
  • ChemSpider ID139464

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

Date of deprecation: 16:17, Jun 25, 2015
Reason for deprecation: Deprecate record: Inverted stereochemistry on the bridge head.

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

1H-Purine-2,6-dione, 3,7-dihydro-8-[(1S,2S,4R,5S,6S)-3-oxatricyclo[3.2.1.02,4]oct-6-yl]-1,3-dipropyl- [ACD/Index Name]
1H-Purine-2,6-dione, 3,9-dihydro-8-[(1S,2S,4R,5S,6S)-3-oxatricyclo[3.2.1.02,4]oct-6-yl]-1,3-dipropyl- [ACD/Index Name]
8-[(1S,2S,4R,5S,6S)-3-Oxatricyclo[3.2.1.02,4]oct-6-yl]-1,3-dipropyl-3,7-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(1S,2S,4R,5S,6S)-3-Oxatricyclo[3.2.1.02,4]oct-6-yl]-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(1S,2S,4R,5S,6S)-3-Oxatricyclo[3.2.1.02,4]oct-6-yl]-1,3-dipropyl-3,7-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
8-[(1S,2S,4R,5S,6S)-3-Oxatricyclo[3.2.1.02,4]oct-6-yl]-1,3-dipropyl-3,9-dihydro-1H-purin-2,6-dion [German] [ACD/IUPAC Name]
8-[(1S,2S,4R,5S,6S)-3-Oxatricyclo[3.2.1.02,4]oct-6-yl]-1,3-dipropyl-3,9-dihydro-1H-purine-2,6-dione [ACD/IUPAC Name]
8-[(1S,2S,4R,5S,6S)-3-Oxatricyclo[3.2.1.02,4]oct-6-yl]-1,3-dipropyl-3,9-dihydro-1H-purine-2,6-dione [French] [ACD/IUPAC Name]
NAXIFYLLINUM

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

BG9719 [DBID]
CVT-124 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 596.1±56.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.8±3.0 kJ/mol
Flash Point: 314.3±31.8 °C
Index of Refraction: 1.605
Molar Refractivity: 89.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.49
ACD/LogD (pH 5.5): 1.92
ACD/BCF (pH 5.5): 16.88
ACD/KOC (pH 5.5): 263.05
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.36
ACD/KOC (pH 7.4): 255.01
Polar Surface Area: 82 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 260.9±3.0 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) =  2.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  599.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.16E-013  (Modified Grain method)
    Subcooled liquid VP: 7.76E-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):  29.19
       log Kow used: 2.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7444 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.353E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.76  (KowWin est)
  Log Kaw used:  -12.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.272
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2909
   Biowin2 (Non-Linear Model)     :   0.0087
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3545  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2726  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0331
   Biowin6 (MITI Non-Linear Model):   0.0039
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3601
 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):  1.03E-008 Pa (7.76E-011 mm Hg)
  Log Koa (Koawin est  ): 15.272
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  290 
       Octanol/air (Koa) model:  459 
   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 =  55.8298 E-12 cm3/molecule-sec
      Half-Life =     0.192 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.299 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    :  49.96
      Log Koc:  1.699 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Ka (acid-catalyzed) at 25 deg C :  4.734E-002  L/mol-sec
  Ka Half-Life at pH 7:       4.639  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.428 (BCF = 26.81)
       log Kow used: 2.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.445E+011  hours   (6.02E+009 days)
    Half-Life from Model Lake : 1.576E+012  hours   (6.568E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               4.10  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.99  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       0.00119         4.6          1000       
   Water     14              900          1000       
   Soil      85.8            1.8e+003     1000       
   Sediment  0.191           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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