ChemSpider 2D Image | 1-O-Butyryl-5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol | C21H26N4O7

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

  • Molecular FormulaC21H26N4O7
  • Average mass446.454 Da
  • Monoisotopic mass446.180145 Da
  • ChemSpider ID164271
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-O-Butyryl-5-deoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol [ACD/IUPAC Name]
1-O-Butyryl-5-desoxy-5-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol [German] [ACD/IUPAC Name]
1-O-Butyryl-5-désoxy-5-(7,8-diméthyl-2,4-dioxo-3,4-dihydrobenzo[g]ptéridin-10(2H)-yl)-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-butanoate [ACD/Index Name]
(2S,3R,4R)-5-{7,8-DIMETHYL-2,4-DIOXO-2H,3H,4H,10H-BENZO[G]PTERIDIN-10-YL}-2,3,4-TRIHYDROXYPENTYL BUTANOATE
(2S,3R,4R)-5-{7,8-DIMETHYL-2,4-DIOXO-3H-BENZO[G]PTERIDIN-10-YL}-2,3,4-TRIHYDROXYPENTYL BUTANOATE
20704-80-7 [RN]
Riboflavin, 5'-butanoate
Riboflavin,5'-butanoate (9CI)
Riboflavin-5'-monobutyrate

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.668
Molar Refractivity: 110.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 0.44
ACD/LogD (pH 5.5): 0.41
ACD/BCF (pH 5.5): 1.21
ACD/KOC (pH 5.5): 39.95
ACD/LogD (pH 7.4): 0.41
ACD/BCF (pH 7.4): 1.21
ACD/KOC (pH 7.4): 39.84
Polar Surface Area: 161 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 59.2±7.0 dyne/cm
Molar Volume: 297.3±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) =  0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  738.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.69E-023  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  39.41
       log Kow used: 0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2101.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.482E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.34  (KowWin est)
  Log Kaw used:  -17.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2947
   Biowin2 (Non-Linear Model)     :   0.9948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6838  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3565
   Biowin6 (MITI Non-Linear Model):   0.0684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0013
 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):  1.81E-017 Pa (1.36E-019 mm Hg)
  Log Koa (Koawin est  ): 18.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+011 
       Octanol/air (Koa) model:  3.19E+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 = 246.7041 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.520 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    :  299.8
      Log Koc:  2.477 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.266E-002  L/mol-sec
  Kb Half-Life at pH 8:     128.021  days   
  Kb Half-Life at pH 7:       3.505  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.34 (estimated)

 Volatilization from Water:
    Henry LC:  4.12E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.003E+016  hours   (1.251E+015 days)
    Half-Life from Model Lake : 3.276E+017  hours   (1.365E+016 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.0757          1.04         1000       
   Water     51.7            900          1000       
   Soil      48.2            1.8e+003     1000       
   Sediment  0.101           8.1e+003     0          
     Persistence Time: 620 hr




                    

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