ChemSpider 2D Image | (1S)-1,4-Anhydro-1-(4-oxo-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)-D-ribitol | C11H13N3O5

(1S)-1,4-Anhydro-1-(4-oxo-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)-D-ribitol

  • Molecular FormulaC11H13N3O5
  • Average mass267.238 Da
  • Monoisotopic mass267.085510 Da
  • ChemSpider ID109370

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1S)-1,4-Anhydro-1-(4-oxo-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)-D-ribitol [ACD/IUPAC Name]
(1S)-1,4-Anhydro-1-(4-oxo-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)-D-ribitol [German] [ACD/IUPAC Name]
(1S)-1,4-Anhydro-1-(4-oxo-4,5-dihydro-1H-pyrrolo[3,2-d]pyrimidin-7-yl)-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1,4-anhydro-1-C-(4,5-dihydro-4-oxo-1H-pyrrolo[3,2-d]pyrimidin-7-yl)-, (1S)- [ACD/Index Name]
4H-Pyrrolo(3,2-d)pyrimidin-4-one, 1,5-dihydro-7-β-D-ribofuranosyl-
4H-Pyrrolo[3,2-d]pyrimidin-4-one, 1,5-dihydro-7-β-D-ribofuranosyl-
6((S)-3-BENZYLPIPERAZIN-1-YL)-3-(NAPHTHALEN-2-YL)-4-(PYRIDIN-4-YL)PYRAZINE
6NP
89458-19-5 [RN]
9-deazainosine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS007217 [DBID]
AIDS-007217 [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: 635.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.7±3.0 kJ/mol
Flash Point: 338.0±34.3 °C
Index of Refraction: 1.844
Molar Refractivity: 59.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.91
ACD/LogD (pH 5.5): -1.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.51
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.51
Polar Surface Area: 127 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 92.8±7.0 dyne/cm
Molar Volume: 134.0±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) =  -4.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  577.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-016  (Modified Grain method)
    Subcooled liquid VP: 5.01E-014 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):  1e+006
       log Kow used: -4.56 (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:
       Aliphatic Amines
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.70E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.505E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.56  (KowWin est)
  Log Kaw used:  -19.633  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9030
   Biowin2 (Non-Linear Model)     :   0.5616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1043  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8841  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5531
   Biowin6 (MITI Non-Linear Model):   0.0596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3041
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.68E-012 Pa (5.01E-014 mm Hg)
  Log Koa (Koawin est  ): 15.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.49E+005 
       Octanol/air (Koa) model:  290 
   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 = 155.9519 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.823 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   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: -4.56 (estimated)

 Volatilization from Water:
    Henry LC:  5.7E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.679E+018  hours   (6.996E+016 days)
    Half-Life from Model Lake : 1.832E+019  hours   (7.633E+017 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       4e-007          1.25         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


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