ChemSpider 2D Image | 1-(2,3-Di-C-acetyl-7-deoxy-beta-D-allo-heptofuranosyl-6-ulose)pyrimidin-2,4(1H,3H)-dion | C15H18N2O9

1-(2,3-Di-C-acetyl-7-deoxy-β-D-allo-heptofuranosyl-6-ulose)pyrimidin-2,4(1H,3H)-dion

  • Molecular FormulaC15H18N2O9
  • Average mass370.311 Da
  • Monoisotopic mass370.101227 Da
  • ChemSpider ID18544755

  • defined stereocentres - 4 of 5 defined stereocentres

More details:

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

1-(2,3-Di-C-acetyl-7-deoxy-β-D-allo-heptofuranosyl-6-ulose)-2,4(1H,3H)-pyrimidinedione
1-(2,3-Di-C-acetyl-7-deoxy-β-D-allo-heptofuranosyl-6-ulose)pyrimidin-2,4(1H,3H)-dion
1-(2,3-Di-C-acetyl-7-deoxy-β-D-allo-heptofuranosyl-6-ulose)pyrimidine-2,4(1H,3H)-dione
1-[(2R,3R,4R,5R)-3,4-Diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)tetrahydro-2-furanyl]-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-[(2R,3R,4R,5R)-3,4-Diacetyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)tetrahydro-2-furanyl]-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-[(2R,3R,4R,5R)-3,4-Diacétyl-3,4-dihydroxy-5-(1-hydroxy-2-oxopropyl)tétrahydro-2-furanyl]-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1-{(2R,3R,4R,5R)-3,4-Diacetyl-3,4-dihydroxy-5-[(1S)-1-hydroxy-2-oxopropyl]tetrahydro-2-furanyl}-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione, 1-[(5ξ)-2,3-di-C-acetyl-7-deoxy-β-D-ribo-heptofuranosyl-6-ulose]- [ACD/Index Name]
(2R,3R,4R,5R)-2-(acetoxymethyl)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3,4-diyl diacetate
[4105-38-8] [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.603
Molar Refractivity: 80.2±0.3 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 0.62
ACD/BCF (pH 5.5): 1.73
ACD/KOC (pH 5.5): 51.47
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.70
ACD/KOC (pH 7.4): 50.77
Polar Surface Area: 171 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 80.0±3.0 dyne/cm
Molar Volume: 233.3±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) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  659.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.83E-020  (Modified Grain method)
    Subcooled liquid VP: 7.94E-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):  2692
       log Kow used: -1.25 (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:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.779E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -15.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.314
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0352
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0404  (months      )
   Biowin4 (Primary Survey Model) :   3.0596  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2493
   Biowin6 (MITI Non-Linear Model):   0.0146
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6052
 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):  1.06E-014 Pa (7.94E-017 mm Hg)
  Log Koa (Koawin est  ): 14.314
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.83E+008 
       Octanol/air (Koa) model:  50.6 
   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 = 252.0591 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.509 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.687E+014  hours   (7.028E+012 days)
    Half-Life from Model Lake :  1.84E+015  hours   (7.667E+013 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       0.0608          1.01         1000       
   Water     55.5            1.44e+003    1000       
   Soil      44.3            2.88e+003    1000       
   Sediment  0.108           1.3e+004     0          
     Persistence Time: 740 hr

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