ChemSpider 2D Image | 5-Deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-O-sulfo-D-ribitol | C17H20N4O9S

5-Deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-O-sulfo-D-ribitol

  • Molecular FormulaC17H20N4O9S
  • Average mass456.427 Da
  • Monoisotopic mass456.095093 Da
  • ChemSpider ID132986
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

5-Deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-O-sulfo-D-ribitol [ACD/IUPAC Name]
5-Desoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-O-sulfo-D-ribitol [German] [ACD/IUPAC Name]
5-Désoxy-5-(7,8-diméthyl-2,4-dioxo-3,4-dihydrobenzo[g]ptéridin-10(2H)-yl)-1-O-sulfo-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 5-deoxy-5-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-, 1-(hydrogen sulfate) [ACD/Index Name]
1107-62-6 [RN]
Riboflavin 5'-sulfate
Riboflavin, 5'-(hydrogen sulfate)
RIBOFLAVIN,5-(HYDROGEN SULFATE)
Riboflavin-5'-sulfate

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.738
Molar Refractivity: 102.2±0.5 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -1.05
ACD/LogD (pH 5.5): -5.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 207 Å2
Polarizability: 40.5±0.5 10-24cm3
Surface Tension: 79.5±7.0 dyne/cm
Molar Volume: 254.2±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) =  -4.00

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  812.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.48E-026  (Modified Grain method)
    Subcooled liquid VP: 3.32E-022 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):  1.719e+005
       log Kow used: -4.00 (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 :   1.08E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.264E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -4.00  (KowWin est)
  Log Kaw used:  -22.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.355
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1158
   Biowin2 (Non-Linear Model)     :   0.7379
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5207  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4405  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1161
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1456
 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):  4.43E-020 Pa (3.32E-022 mm Hg)
  Log Koa (Koawin est  ): 18.355
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.78E+013 
       Octanol/air (Koa) model:  5.56E+005 
   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 = 244.1380 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 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    :  307.9
      Log Koc:  2.488 

 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: -4.00 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.158E+021  hours   (4.826E+019 days)
    Half-Life from Model Lake : 1.263E+022  hours   (5.264E+020 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       0.0488          1.05         1000       
   Water     50.6            900          1000       
   Soil      49.3            1.8e+003     1000       
   Sediment  0.0971          8.1e+003     0          
     Persistence Time: 709 hr




                    

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