1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol

Molecular FormulaC₁₈H₂₁N₃O₆
Average mass375.376 Da
Monoisotopic mass375.143036 Da
ChemSpider ID140556

- 3 of 3 defined stereocentres

More details:

Names and Synonyms

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

1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol [ACD/IUPAC Name]

1-Desoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]chinolin-10(2H)-yl)-D-ribitol [German] [ACD/IUPAC Name]

1-Désoxy-1-(7,8-diméthyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinoléin-10(2H)-yl)-D-ribitol [French] [ACD/IUPAC Name]

D-Ribitol, 1-deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10(2H)-yl)- [ACD/Index Name]

19342-73-5 [RN]

1-Deoxy-1-(3,4-dihydro-7,8-dimethyl-2,4-dioxopyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol

5-Deazariboflavin

7,8-Dimethyl-10-(1-deoxy-D-ribitol-1-yl)-2,3,4,10-tetrahydropyrimido[4,5-b]quinoline-2,4-dione

7,8-DIMETHYL-10-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-2H,3H,4H,10H-PYRIMIDO[4,5-B]QUINOLINE-2,4-DIONE

7,8-DIMETHYL-10-[(2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL]-3H-PYRIMIDO[4,5-B]QUINOLINE-2,4-DIONE

More...

Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.6±0.1 g/cm³
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:	1.703
Molar Refractivity:	92.7±0.5 cm³
#H bond acceptors:	9
#H bond donors:	5
#Freely Rotating Bonds:	5
#Rule of 5 Violations:	1

ACD/LogP:	-0.60
ACD/LogD (pH 5.5):	-0.63
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	10.45
ACD/LogD (pH 7.4):	-1.47
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.52
Polar Surface Area:	143 Å²
Polarizability:	36.7±0.5 10^-24cm³
Surface Tension:	64.7±7.0 dyne/cm
Molar Volume:	238.9±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) =  -0.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  702.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  307.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.8E-021  (Modified Grain method)
    Subcooled liquid VP: 2.59E-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):  416.5
       log Kow used: -0.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2467e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.03E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.135E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.34  (KowWin est)
  Log Kaw used:  -17.907  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.567
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3131
   Biowin2 (Non-Linear Model)     :   0.9646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8598  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6869  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2923
   Biowin6 (MITI Non-Linear Model):   0.0546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0864
 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):  3.45E-016 Pa (2.59E-018 mm Hg)
  Log Koa (Koawin est  ): 17.567
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E+009 
       Octanol/air (Koa) model:  9.06E+004 
   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 = 277.7697 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.725 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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: -0.34 (estimated)

 Volatilization from Water:
    Henry LC:  3.03E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.744E+016  hours   (1.56E+015 days)
    Half-Life from Model Lake : 4.084E+017  hours   (1.702E+016 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       0.0919          0.863        1000       
   Water     45.3            360          1000       
   Soil      54.5            720          1000       
   Sediment  0.0832          3.24e+003    0          
     Persistence Time: 385 hr

Click to predict properties on the Chemicalize site

Patents	Personal Collections
Publication or Magazine Article	Web-based Article (blog or commentary)
Available Chemicals Databases	Biological Properties
Chemical Reactions	Chemical Safety Data
Drugs or Compounds in Development	Imaging Agents
Information Aggregators	Journal Publishers via MeSH
Ligand/binding/crystal Structure Databases	Metabolic Pathways
Molecular Libraries Screening Center Network	Natural Products
NIH Substance Repository	Physical Properties (including SAR/QSAR databases)
Protein 3D Structures	Spectroscopy Databases
Substance Vendors	Theoretical Properties
Toxicology/Environmental Databases	Virtual Library

1-Deoxy-1-(7,8-dimethyl-2,4-dioxo-3,4-dihydropyrimido[4,5-b]quinolin-10(2H)-yl)-D-ribitol

More details:

Search ChemSpider:

Search Google: