ChemSpider 2D Image | 1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium-10-yl)-D-ribitol | C17H21N4O6


  • Molecular FormulaC17H21N4O6
  • Average mass377.371 Da
  • Monoisotopic mass377.145569 Da
  • ChemSpider ID392525
  • Charge - Charge

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium-10-yl)-D-ribitol [ACD/IUPAC Name]
1-Desoxy-1-(7,8-dimethyl-2,4-dioxo-1,2,3,4-tetrahydrobenzo[g]pteridin-10-ium-10-yl)-D-ribitol [German] [ACD/IUPAC Name]
1-Désoxy-1-(7,8-diméthyl-2,4-dioxo-1,2,3,4-tétrahydrobenzo[g]ptéridin-10-ium-10-yl)-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1-deoxy-1-(1,2,3,4-tetrahydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridinium-10-yl)- [ACD/Index Name]

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

Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 10
#H bond donors: 6
#Freely Rotating Bonds: 9
#Rule of 5 Violations:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 156 Å2
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  727.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  319.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-022  (Modified Grain method)
    Subcooled liquid VP: 3.29E-019 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):  258.4
       log Kow used: -0.11 (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:

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.08E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.075E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.11  (KowWin est)
  Log Kaw used:  -19.778  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.668
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3121
   Biowin2 (Non-Linear Model)     :   0.9636
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8554  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6840  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2802
   Biowin6 (MITI Non-Linear Model):   0.0503
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0128
 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):  4.39E-017 Pa (3.29E-019 mm Hg)
  Log Koa (Koawin est  ): 19.668
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.84E+010 
       Octanol/air (Koa) model:  1.14E+007 
   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 =  61.5720 E-12 cm3/molecule-sec
      Half-Life =     0.174 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.085 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    :  18.29
      Log Koc:  1.262 

 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: -0.11 (estimated)

 Volatilization from Water:
    Henry LC:  4.08E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.788E+018  hours   (1.162E+017 days)
    Half-Life from Model Lake : 3.041E+019  hours   (1.267E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0573          4.17         1000       
   Water     39.5            360          1000       
   Soil      60.4            720          1000       
   Sediment  0.0727          3.24e+003    0          
     Persistence Time: 544 hr


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