ChemSpider 2D Image | 1-(8-Bromo-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-deoxy-D-ribitol | C16H17BrN4O6

1-(8-Bromo-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-deoxy-D-ribitol

  • Molecular FormulaC16H17BrN4O6
  • Average mass441.233 Da
  • Monoisotopic mass440.033142 Da
  • ChemSpider ID165886

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-(8-Brom-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-desoxy-D-ribitol [German] [ACD/IUPAC Name]
1-(8-Bromo-7-methyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-1-deoxy-D-ribitol [ACD/IUPAC Name]
1-(8-Bromo-7-méthyl-2,4-dioxo-3,4-dihydrobenzo[g]ptéridin-10(2H)-yl)-1-désoxy-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1-(8-bromo-3,4-dihydro-7-methyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)-1-deoxy- [ACD/Index Name]
40371-66-2 [RN]
7-Methyl-8-bromo-10-(1'-D-ribityl)isoalloxazine
8-Bromo-8-demethylriboflavin
8-Bromoriboflavin

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

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.779
Molar Refractivity: 94.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.71
ACD/LogD (pH 5.5): -0.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.63
ACD/LogD (pH 7.4): -0.81
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.54
Polar Surface Area: 155 Å2
Polarizability: 37.4±0.5 10-24cm3
Surface Tension: 79.4±7.0 dyne/cm
Molar Volume: 224.9±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) =  -1.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  730.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  320.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-022  (Modified Grain method)
    Subcooled liquid VP: 2.71E-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):  605.7
       log Kow used: -1.01 (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
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.217E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.01  (KowWin est)
  Log Kaw used:  -17.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1262
   Biowin2 (Non-Linear Model)     :   0.0381
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8929  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7643  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1004
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0540
 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):  3.61E-017 Pa (2.71E-019 mm Hg)
  Log Koa (Koawin est  ): 16.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.3E+010 
       Octanol/air (Koa) model:  1.76E+004 
   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 = 190.6707 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.673 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.912100 E-17 cm3/molecule-sec
      Half-Life =     1.256 Days (at 7E11 mol/cm3)
      Half-Life =     30.155 Hrs
   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    :  888.5
      Log Koc:  2.949 

 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: -1.01 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.682E+016  hours   (1.534E+015 days)
    Half-Life from Model Lake : 4.017E+017  hours   (1.674E+016 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       0.154           1.29         1000       
   Water     46.3            360          1000       
   Soil      53.4            720          1000       
   Sediment  0.0848          3.24e+003    0          
     Persistence Time: 368 hr

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