ChemSpider 2D Image | Isatoribine | C10H12N4O6S

Isatoribine

  • Molecular FormulaC10H12N4O6S
  • Average mass316.290 Da
  • Monoisotopic mass316.047760 Da
  • ChemSpider ID65192

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

122970-40-5 [RN]
2DNT962H92
5-Amino-3-(β-D-ribofuranosyl)[1,3]thiazolo[4,5-d]pyrimidin-2,7(3H,4H)-dion [German] [ACD/IUPAC Name]
5-Amino-3-(β-D-ribofuranosyl)[1,3]thiazolo[4,5-d]pyrimidine-2,7(3H,4H)-dione [ACD/IUPAC Name]
5-Amino-3-(β-D-ribofuranosyl)[1,3]thiazolo[4,5-d]pyrimidine-2,7(3H,4H)-dione [French] [ACD/IUPAC Name]
isatoribina [Spanish] [INN]
isatoribine [French] [INN]
Isatoribine [BAN] [INN] [USAN]
Isatoribine anhydrous
isatoribinum [Latin] [INN]
More...

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

7843 [DBID]
122970-40-5, 2970-43 [DBID]
AIDS000573 [DBID]
AIDS-000573 [DBID]
ANA 245 [DBID]
ANA-245 [DBID]
ICN-10146 [DBID]
NARI-10146 [DBID]

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

    Density: 2.4±0.1 g/cm3
    Boiling Point: 626.2±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±4.1 mmHg at 25°C
    Enthalpy of Vaporization: 106.2±6.0 kJ/mol
    Flash Point: 332.5±34.3 °C
    Index of Refraction: 2.004
    Molar Refractivity: 66.4±0.5 cm3
    #H bond acceptors: 10
    #H bond donors: 6
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 2
    ACD/LogP: -1.69
    ACD/LogD (pH 5.5): -2.22
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.48
    ACD/LogD (pH 7.4): -2.22
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.48
    Polar Surface Area: 183 Å2
    Polarizability: 26.3±0.5 10-24cm3
    Surface Tension: 137.6±7.0 dyne/cm
    Molar Volume: 132.5±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) =  -3.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-020  (Modified Grain method)
    Subcooled liquid VP: 3.92E-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):  2.484e+005
       log Kow used: -3.18 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.204E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8053
   Biowin2 (Non-Linear Model)     :   0.3660
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9247  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9636  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3118
   Biowin6 (MITI Non-Linear Model):   0.0333
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1609
 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):  5.23E-015 Pa (3.92E-017 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.74E+008 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 177.0026 E-12 cm3/molecule-sec
      Half-Life =     0.060 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.725 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: -3.18 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-026 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.445E+022  hours   (6.022E+020 days)
    Half-Life from Model Lake : 1.577E+023  hours   (6.57E+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       8.27e-008       1.44         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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