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ChemSpider 2D Image | 7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione | C17H20N4O6

7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione

  • Molecular FormulaC17H20N4O6
  • Average mass376.364 Da
  • Monoisotopic mass376.138275 Da
  • ChemSpider ID1043

More details:






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

1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol [ACD/IUPAC Name]
1-Desoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl)pentitol [German] [ACD/IUPAC Name]
1-Désoxy-1-(7,8-diméthyl-2,4-dioxo-3,4-dihydrobenzo[g]ptéridin-10(2H)-yl)pentitol [French] [ACD/IUPAC Name]
7,8-Dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridin-2,4(3H,10H)-dion [German]
7,8-dimethyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione
7,8-Diméthyl-10-(2,3,4,5-tétrahydroxypentyl)benzo[g]ptéridine-2,4(3H,10H)-dione [French]
Pentitol, 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl)- [ACD/Index Name]
1-deoxy-1-(2-hydroxy-7,8-dimethyl-4-oxobenzo[g]pteridin-10(4H)-yl)pentitol
1-deoxy-1-(4-hydroxy-7,8-dimethyl-2-oxobenzo[g]pteridin-10(2H)-yl)pentitol
201-507-1 [EINECS]
More...

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

A2194/0092321 [DBID]
Maybridge1_006336 [DBID]
NSC 33298 [DBID]
NSC18343 [DBID]
NSC33298 [DBID]
Prestwick0_000634 [DBID]
Prestwick1_000634 [DBID]
R4886_SIGMA [DBID]
SPBio_002847 [DBID]
WLN: T C666 BN DNVMV INJ B1YQYQYQ1Q L1 M1 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      36/37/38 LKT Labs [R3206]
      H315 H319 H335 LKT Labs [R3206]
      WARNING: Not for human consumption, may irriate skin & eyes. Alfa Aesar A11764
      WARNING: Not sold for human treatment, trials or use Alfa Aesar A11764
      Xi LKT Labs [R3206]
    • Target Organs:

      VB TargetMol T0937
    • Compound Source:

      Widely distributed, but occurs naturally in free form only in the retina, in whey and in urine. Main forms occurring in tissues and cells are flavine mononucleotide and flavine-a Zerenex Molecular [ZBioX-0473]
    • Bio Activity:

      VB2 TargetMol T0937
      Vitamin TargetMol T0937
      Vitamin B2 Zerenex Molecular [ZBioX-0473]
  • Gas Chromatography

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.733
Molar Refractivity: 91.1±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -2.02
ACD/LogD (pH 5.5): -1.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.72
ACD/LogD (pH 7.4): -1.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.70
Polar Surface Area: 155 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 70.3±7.0 dyne/cm
Molar Volume: 227.5±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) =  -1.05
    Log Kow (Exper. database match) =  -1.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  709.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  310.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.17E-021  (Modified Grain method)
    MP  (exp database):  280 dec deg C
    Subcooled liquid VP: 1.43E-018 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):  3702
       log Kow used: -1.46 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  84.7 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.6683e+005 mg/L
    Wat Sol (Exper. database match) =  84.70
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.59E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.903E-025 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.46  (exp database)
  Log Kaw used:  -16.833  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.373
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3126
   Biowin2 (Non-Linear Model)     :   0.9641
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8576  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6855  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2832
   Biowin6 (MITI Non-Linear Model):   0.0517
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0128
 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):  1.91E-016 Pa (1.43E-018 mm Hg)
  Log Koa (Koawin est  ): 15.373
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.57E+010 
       Octanol/air (Koa) model:  579 
   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 = 247.3547 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.519 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    :  325.8
      Log Koc:  2.513 

 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: -1.46 (expkow database)

 Volatilization from Water:
    Henry LC:  3.59E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.164E+015  hours   (1.318E+014 days)
    Half-Life from Model Lake : 3.452E+016  hours   (1.438E+015 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       0.127           1.04         1000       
   Water     46.5            360          1000       
   Soil      53.3            720          1000       
   Sediment  0.085           3.24e+003    0          
     Persistence Time: 366 hr




                    

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