ChemSpider 2D Image | (1xi)-1-(5-Amino-7-oxo-2,7-dihydropyrazolo[3,4-e][1,3]oxazin-3-yl)-1,4-anhydro-D-ribitol | C10H12N4O6

(1ξ)-1-(5-Amino-7-oxo-2,7-dihydropyrazolo[3,4-e][1,3]oxazin-3-yl)-1,4-anhydro-D-ribitol

  • Molecular FormulaC10H12N4O6
  • Average mass284.225 Da
  • Monoisotopic mass284.075684 Da
  • ChemSpider ID111717

  • defined stereocentres - 3 of 4 defined stereocentres

More details:

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

(1ξ)-1-(5-Amino-7-oxo-2,7-dihydropyrazolo[3,4-e][1,3]oxazin-3-yl)-1,4-anhydro-D-ribitol [ACD/IUPAC Name]
(1ξ)-1-(5-Amino-7-oxo-2,7-dihydropyrazolo[3,4-e][1,3]oxazin-3-yl)-1,4-anhydro-D-ribitol [German] [ACD/IUPAC Name]
(1ξ)-1-(5-Amino-7-oxo-2,7-dihydropyrazolo[3,4-e][1,3]oxazin-3-yl)-1,4-anhydro-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1-C-(5-amino-2,7-dihydro-7-oxopyrazolo[3,4-e][1,3]oxazin-3-yl)-1,4-anhydro-, (1ξ)- [ACD/Index Name]
133470-97-0 [RN]
5-amino-3-ribofuranosylpyrazolo(3,4-e)(1,3)oxazine-7-one
5-Arpoo
Pyrazolo(3,4-e)(1,3)oxazin-7(1H)-one, 5-amino-3-β-D-ribofuranosyl-

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

Density: 2.3±0.1 g/cm3
Boiling Point: 723.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.0±3.0 kJ/mol
Flash Point: 391.6±35.7 °C
Index of Refraction: 1.944
Molar Refractivity: 58.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: -2.85
ACD/LogD (pH 5.5): -2.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.66
ACD/LogD (pH 7.4): -2.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.62
Polar Surface Area: 163 Å2
Polarizability: 23.1±0.5 10-24cm3
Surface Tension: 123.1±7.0 dyne/cm
Molar Volume: 121.1±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) =  -3.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.91E-016  (Modified Grain method)
    Subcooled liquid VP: 1.73E-013 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: -3.79 (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:
       Esters

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.61E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.958E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.79  (KowWin est)
  Log Kaw used:  -23.182  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.392
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7411
   Biowin2 (Non-Linear Model)     :   0.2491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0423  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8163  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4284
   Biowin6 (MITI Non-Linear Model):   0.0779
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1546
 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):  2.31E-011 Pa (1.73E-013 mm Hg)
  Log Koa (Koawin est  ): 19.392
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.3E+005 
       Octanol/air (Koa) model:  6.05E+006 
   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 =  95.3639 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.346 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    :  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: -3.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.61E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.131E+021  hours   (2.555E+020 days)
    Half-Life from Model Lake : 6.688E+022  hours   (2.787E+021 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       3.13e-011       2.69         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

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