ChemSpider 2D Image | 1-[3-(Carboxymethyl)-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-D-ribitol | C19H22N4O8

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

  • Molecular FormulaC19H22N4O8
  • Average mass434.400 Da
  • Monoisotopic mass434.143768 Da
  • ChemSpider ID168045

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

1-[3-(Carboxymethyl)-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-1-deoxy-D-ribitol [ACD/IUPAC Name]
1-[3-(Carboxymethyl)-7,8-dimethyl-2,4-dioxo-3,4-dihydrobenzo[g]pteridin-10(2H)-yl]-1-desoxy-D-ribitol [German] [ACD/IUPAC Name]
1-[3-(Carboxyméthyl)-7,8-diméthyl-2,4-dioxo-3,4-dihydrobenzo[g]ptéridin-10(2H)-yl]-1-désoxy-D-ribitol [French] [ACD/IUPAC Name]
D-Ribitol, 1-[3-(carboxymethyl)-3,4-dihydro-7,8-dimethyl-2,4-dioxobenzo[g]pteridin-10(2H)-yl]-1-deoxy- [ACD/Index Name]
{7,8-DIMETHYL-2,4-DIOXO-10-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]BENZO[G]PTERIDIN-3-YL}ACETIC ACID
2-{7,8-DIMETHYL-2,4-DIOXO-10-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-2H,3H,4H,10H-BENZO[G]PTERIDIN-3-YL}ACETIC ACID
28714-80-9 [RN]
3-Carboxymethylriboflavin
Benzo(g)pteridine-3(2H)-acetic acid, 4,10-dihydro-7,8-dimethyl-2,4-dioxo-10-(2,3,4,5-tetrahydroxypentyl)-, (2S-(2R*,3R*,4S*))-
CM-Riboflavin

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

Density: 1.7±0.1 g/cm3
Boiling Point: 781.2±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.2±3.0 kJ/mol
Flash Point: 426.2±35.7 °C
Index of Refraction: 1.721
Molar Refractivity: 102.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: -2.62
ACD/LogD (pH 5.5): -3.71
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 184 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 73.4±7.0 dyne/cm
Molar Volume: 260.2±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) =  -1.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  739.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.33E-023  (Modified Grain method)
    Subcooled liquid VP: 1.28E-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):  911.3
       log Kow used: -1.17 (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-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.343E-026 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.17  (KowWin est)
  Log Kaw used:  -20.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3577
   Biowin2 (Non-Linear Model)     :   0.9572
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0940  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9873  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3411
   Biowin6 (MITI Non-Linear Model):   0.0465
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1999
 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):  1.71E-017 Pa (1.28E-019 mm Hg)
  Log Koa (Koawin est  ): 19.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.76E+011 
       Octanol/air (Koa) model:  3.47E+006 
   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 = 250.7467 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.512 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    :  40.36
      Log Koc:  1.606 

 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: -1.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.043E+019  hours   (4.346E+017 days)
    Half-Life from Model Lake : 1.138E+020  hours   (4.741E+018 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       0.0364          1.02         1000       
   Water     41.1            360          1000       
   Soil      58.7            720          1000       
   Sediment  0.0753          3.24e+003    0          
     Persistence Time: 495 hr

Click to predict properties on the Chemicalize site


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