ChemSpider 2D Image | 3-(7,8,10-Trimethyl-2,4-dioxo-1,4,5,10-tetrahydrobenzo[g]pteridin-3(2H)-yl)-1-propanesulfonic acid | C16H20N4O5S

3-(7,8,10-Trimethyl-2,4-dioxo-1,4,5,10-tetrahydrobenzo[g]pteridin-3(2H)-yl)-1-propanesulfonic acid

  • Molecular FormulaC16H20N4O5S
  • Average mass380.419 Da
  • Monoisotopic mass380.115448 Da
  • ChemSpider ID110978

More details:

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

3-(7,8,10-Trimethyl-2,4-dioxo-1,4,5,10-tetrahydrobenzo[g]pteridin-3(2H)-yl)-1-propanesulfonic acid [ACD/IUPAC Name]
3-(7,8,10-Trimethyl-2,4-dioxo-1,4,5,10-tetrahydrobenzo[g]pteridin-3(2H)-yl)-1-propansulfonsäure [German] [ACD/IUPAC Name]
Acide 3-(7,8,10-triméthyl-2,4-dioxo-1,4,5,10-tétrahydrobenzo[g]ptéridin-3(2H)-yl)-1-propanesulfonique [French] [ACD/IUPAC Name]
Benzo[g]pteridine-3(2H)-propanesulfonic acid, 1,4,5,10-tetrahydro-7,8,10-trimethyl-2,4-dioxo- [ACD/Index Name]
1,5-Dihydro-3-(3-sulfopropyl)lumiflavin
3-(7,8,10-Trimethyl-2,4-dioxo-1,2-dihydrobenzo[g]pteridin-3(4H,5H,10H)-yl)propane-1-sulfonic acid
3-{7,8,10-trimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-3-yl}propane-1-sulfonic acid
3-{7,8,10-trimethyl-2,4-dioxo-1H,5H-benzo[g]pteridin-3-yl}propane-1-sulfonic acid
91385-12-5 [RN]
FlH2

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.687
Molar Refractivity: 94.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: -1.72
ACD/LogD (pH 5.5): -4.33
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 79.1±5.0 dyne/cm
Molar Volume: 246.9±5.0 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) =  -0.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  668.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-018  (Modified Grain method)
    Subcooled liquid VP: 9.61E-016 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):  11.81
       log Kow used: -0.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66768 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.77E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.450E-020 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.91  (KowWin est)
  Log Kaw used:  -16.627  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.717
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3451
   Biowin2 (Non-Linear Model)     :   0.8122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0116  (months      )
   Biowin4 (Primary Survey Model) :   2.9426  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4141
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4526
 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-013 Pa (9.61E-016 mm Hg)
  Log Koa (Koawin est  ): 15.717
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E+007 
       Octanol/air (Koa) model:  1.28E+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 =  90.6783 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.415 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  49.97
      Log Koc:  1.699 

 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: -0.91 (estimated)

 Volatilization from Water:
    Henry LC:  5.77E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.979E+015  hours   (8.246E+013 days)
    Half-Life from Model Lake : 2.159E+016  hours   (8.996E+014 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       0.0123          2.78         1000       
   Water     49.9            1.44e+003    1000       
   Soil      50              2.88e+003    1000       
   Sediment  0.097           1.3e+004     0          
     Persistence Time: 1.12e+003 hr

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