ChemSpider 2D Image | MFCD11502874 | C18H22N4O6

MFCD11502874

  • Molecular FormulaC18H22N4O6
  • Average mass390.391 Da
  • Monoisotopic mass390.153931 Da
  • ChemSpider ID2339740

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-Deoxy-1-(3,7,8-trimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol [ACD/IUPAC Name]
1-Desoxy-1-(3,7,8-trimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)-D-ribitol [German] [ACD/IUPAC Name]
1-Désoxy-1-(3,7,8-triméthyl-2,4-dioxo-3,4-dihydrobenzo[g]ptéridin-10(2H)-yl)-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1-deoxy-1-(3,4-dihydro-3,7,8-trimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)- [ACD/Index Name]
MFCD11502874
28721-76-8 [RN]
3,7,8-trimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]-2H,3H,4H,10H-benzo[g]pteridine-2,4-dione
3,7,8-trimethyl-10-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
3-METHYL-7,8-DIMETHYL-10-(1'-D-RIBITYL)ISOALLOXAZINE
3-Methylriboflavin
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point: 670.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.5±3.0 kJ/mol
Flash Point: 359.3±34.3 °C
Index of Refraction: 1.703
Molar Refractivity: 96.4±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -2.26
ACD/LogD (pH 5.5): -1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.71
ACD/LogD (pH 7.4): -1.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.71
Polar Surface Area: 146 Å2
Polarizability: 38.2±0.5 10-24cm3
Surface Tension: 64.2±7.0 dyne/cm
Molar Volume: 248.8±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) =  -0.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  657.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  286.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.23E-019  (Modified Grain method)
    Subcooled liquid VP: 9.6E-017 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):  901.4
       log Kow used: -0.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5574e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.89E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.009E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.84  (KowWin est)
  Log Kaw used:  -16.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3059
   Biowin2 (Non-Linear Model)     :   0.9565
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8266  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6652  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2418
   Biowin6 (MITI Non-Linear Model):   0.0358
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0924
 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):  1.28E-014 Pa (9.6E-017 mm Hg)
  Log Koa (Koawin est  ): 15.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+008 
       Octanol/air (Koa) model:  1.1E+003 
   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 = 247.9123 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.518 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    :  413.1
      Log Koc:  2.616 

 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: -0.84 (estimated)

 Volatilization from Water:
    Henry LC:  7.89E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.466E+015  hours   (6.109E+013 days)
    Half-Life from Model Lake : 1.599E+016  hours   (6.665E+014 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       0.095           1.04         1000       
   Water     44.6            360          1000       
   Soil      55.3            720          1000       
   Sediment  0.0816          3.24e+003    0          
     Persistence Time: 403 hr

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