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ChemSpider 2D Image | 1-Deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydro-8(2H)-pteridinyl)pentitol | C13H18N4O6

1-Deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydro-8(2H)-pteridinyl)pentitol

  • Molecular FormulaC13H18N4O6
  • Average mass326.305 Da
  • Monoisotopic mass326.122620 Da
  • ChemSpider ID652

More details:






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

1-Deoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydro-8(2H)-pteridinyl)pentitol [ACD/IUPAC Name]
1-Desoxy-1-(6,7-dimethyl-2,4-dioxo-3,4-dihydro-8(2H)-pteridinyl)pentitol [German] [ACD/IUPAC Name]
1-Désoxy-1-(6,7-diméthyl-2,4-dioxo-3,4-dihydro-8(2H)-ptéridinyl)pentitol [French] [ACD/IUPAC Name]
Pentitol, 1-deoxy-1-(3,4-dihydro-6,7-dimethyl-2,4-dioxo-8(2H)-pteridinyl)- [ACD/Index Name]
1-Deoxy-1-(3,4-dihydro-6,7-dimethyl-2,4-dioxo-8(2H)-pteridinyl)-ribitol
1-deoxy-1-[6,7-dimethyl-2,4-dioxo-3,4-dihydropteridin-8(2H)-yl]-D-ribitol
6,7-dimethyl-8-(1-D-ribityl)lumazine
6,7-Dimethyl-8-(1'-D-ribityl)lumazine
6,7-dimethyl-8-(2,3,4,5-tetrahydroxypentyl)-3H-pteridine-2,4-dione
6,7-dimethyl-8-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl]pteridine-2,4-dione
More...

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

C04332 [DBID]

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: 1.714
Molar Refractivity: 75.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -3.24
ACD/LogD (pH 5.5): -2.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.61
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 155 Å2
Polarizability: 29.8±0.5 10-24cm3
Surface Tension: 72.2±7.0 dyne/cm
Molar Volume: 191.8±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) =  -2.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  650.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-019  (Modified Grain method)
    Subcooled liquid VP: 1.63E-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):  2.369e+004
       log Kow used: -2.05 (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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.29E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.132E-024 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.05  (KowWin est)
  Log Kaw used:  -16.871  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.821
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2271
   Biowin2 (Non-Linear Model)     :   0.9451
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1179  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8947  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3336
   Biowin6 (MITI Non-Linear Model):   0.0928
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7624
 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):  2.17E-014 Pa (1.63E-016 mm Hg)
  Log Koa (Koawin est  ): 14.821
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E+008 
       Octanol/air (Koa) model:  163 
   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 = 152.9547 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.839 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 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    :  131.9
      Log Koc:  2.120 

 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: -2.05 (estimated)

 Volatilization from Water:
    Henry LC:  3.29E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.215E+015  hours   (1.339E+014 days)
    Half-Life from Model Lake : 3.507E+016  hours   (1.461E+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       0.0538          1.16         1000       
   Water     41.9            360          1000       
   Soil      58              720          1000       
   Sediment  0.0766          3.24e+003    0          
     Persistence Time: 474 hr




                    

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