ChemSpider 2D Image | (7,8,10-Trimethyl-2,4-dioxo-1,4,5,10-tetrahydrobenzo[g]pteridin-3(2H)-yl)acetic acid | C15H16N4O4

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

  • Molecular FormulaC15H16N4O4
  • Average mass316.312 Da
  • Monoisotopic mass316.117157 Da
  • ChemSpider ID4954666

More details:

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

(7,8,10-Trimethyl-2,4-dioxo-1,4,5,10-tetrahydrobenzo[g]pteridin-3(2H)-yl)acetic acid [ACD/IUPAC Name]
(7,8,10-Trimethyl-2,4-dioxo-1,4,5,10-tetrahydrobenzo[g]pteridin-3(2H)-yl)essigsäure [German] [ACD/IUPAC Name]
Acide (7,8,10-triméthyl-2,4-dioxo-1,4,5,10-tétrahydrobenzo[g]ptéridin-3(2H)-yl)acétique [French] [ACD/IUPAC Name]
Benzo[g]pteridine-3(2H)-acetic acid, 1,4,5,10-tetrahydro-7,8,10-trimethyl-2,4-dioxo- [ACD/Index Name]
{7,8,10-trimethyl-2,4-dioxo-1H,5H-benzo[g]pteridin-3-yl}acetic acid
1,4,5,10-Tetrahydro-7,8,10-trimethyl-2,4-dioxobenzo(g)pteridine-3(2H)-acetic acid
1,5-Dihydro-N(3)-carboxymethyllumiflavin
2-(7,8,10-Trimethyl-2,4-dioxo-1,2-dihydrobenzo[g]pteridin-3(4H,5H,10H)-yl)acetic acid
2-{7,8,10-trimethyl-2,4-dioxo-1H,2H,3H,4H,5H,10H-benzo[g]pteridin-3-yl}acetic acid
50635-52-4 [RN]
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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: 1.702
Molar Refractivity: 80.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.33
ACD/LogD (pH 5.5): -1.04
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.63
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 102 Å2
Polarizability: 32.0±0.5 10-24cm3
Surface Tension: 79.1±5.0 dyne/cm
Molar Volume: 208.4±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) =  1.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-010 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):  217.2
       log Kow used: 1.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1411.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.170E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3400
   Biowin2 (Non-Linear Model)     :   0.0215
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3253  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2435  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1411
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3178
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  86.6583 E-12 cm3/molecule-sec
      Half-Life =     0.123 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.481 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    :  25.45
      Log Koc:  1.406 

 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: 1.94 (estimated)

 Volatilization from Water:
    Henry LC:  6.17E-016 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.688E+012  hours   (7.032E+010 days)
    Half-Life from Model Lake : 1.841E+013  hours   (7.671E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.10  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       8.71e-005       2.91         1000       
   Water     24.1            900          1000       
   Soil      75.8            1.8e+003     1000       
   Sediment  0.0871          8.1e+003     0          
     Persistence Time: 1.39e+003 hr

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