ChemSpider 2D Image | 8-Aminoriboflavin | C16H19N5O6

8-Aminoriboflavin

  • Molecular FormulaC16H19N5O6
  • Average mass377.352 Da
  • Monoisotopic mass377.133545 Da
  • ChemSpider ID167831

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-(8-Amino-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-deoxy-D-ribitol [ACD/IUPAC Name]
1-(8-Amino-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-desoxy-D-ribitol [German] [ACD/IUPAC Name]
1-(8-Amino-7-méthyl-2,4-dioxo-3,4-dihydrobenzo[g]ptéridin-10(2H)-yl)-1-désoxy-D-ribitol [French] [ACD/IUPAC Name]
5178-05-2 [RN]
8-Aminoriboflavin
D-Ribitol, 1-(8-amino-3,4-dihydro-7-methyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-1-deoxy- [ACD/Index Name]
8-Amino-8-demethyl-D-riboflavin
8-Amino-8-demethylriboflavin
8-demethyl-8-amino-riboflavin
  • Miscellaneous

    • Chemical Class:

      A benzopteridine that is riboflavin in which the methyl group at position 8 has been replaced by an amino group. ChEBI CHEBI:137336

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.791
Molar Refractivity: 88.6±0.5 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -3.76
ACD/LogD (pH 5.5): -2.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.12
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.11
Polar Surface Area: 181 Å2
Polarizability: 35.1±0.5 10-24cm3
Surface Tension: 85.0±7.0 dyne/cm
Molar Volume: 209.1±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) =  -2.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  325.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.78E-023  (Modified Grain method)
    Subcooled liquid VP: 1.17E-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):  2.924e+004
       log Kow used: -2.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.8078e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.117E-028 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.52  (KowWin est)
  Log Kaw used:  -20.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0237
   Biowin2 (Non-Linear Model)     :   0.6882
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7953  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0811
   Biowin6 (MITI Non-Linear Model):   0.0113
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0811
 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):  1.56E-017 Pa (1.17E-019 mm Hg)
  Log Koa (Koawin est  ): 17.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E+011 
       Octanol/air (Koa) model:  1.58E+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 = 247.2187 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 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    :  325.8
      Log Koc:  2.513 

 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: -2.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.89E+018  hours   (4.121E+017 days)
    Half-Life from Model Lake : 1.079E+020  hours   (4.495E+018 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       0.0386          1.04         1000       
   Water     41.3            360          1000       
   Soil      58.6            720          1000       
   Sediment  0.0755          3.24e+003    0          
     Persistence Time: 492 hr

Click to predict properties on the Chemicalize site


Advertisement