ChemSpider 2D Image | 1-[6-(2-Carboxyethyl)-2,4,7-trioxo-1,3,4,7-tetrahydro-8(2H)-pteridinyl]-1-deoxy-D-ribitol | C14H18N4O9

1-[6-(2-Carboxyethyl)-2,4,7-trioxo-1,3,4,7-tetrahydro-8(2H)-pteridinyl]-1-deoxy-D-ribitol

  • Molecular FormulaC14H18N4O9
  • Average mass386.314 Da
  • Monoisotopic mass386.107391 Da
  • ChemSpider ID161416
  • defined stereocentres - 3 of 3 defined stereocentres


More details:






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

1-[6-(2-Carboxyethyl)-2,4,7-trioxo-1,3,4,7-tetrahydro-8(2H)-pteridinyl]-1-deoxy-D-ribitol [ACD/IUPAC Name]
1-[6-(2-Carboxyethyl)-2,4,7-trioxo-1,3,4,7-tetrahydro-8(2H)-pteridinyl]-1-desoxy-D-ribitol [German] [ACD/IUPAC Name]
1-[6-(2-Carboxyéthyl)-2,4,7-trioxo-1,3,4,7-tétrahydro-8(2H)-ptéridinyl]-1-désoxy-D-ribitol [French] [ACD/IUPAC Name]
3-[8-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)-2,4,7-TRIOXO-1,3,8-TRIHYDROPTERIDIN-6-YL]PROPANOIC ACID
D-Ribitol, 1-[6-(2-carboxyethyl)-1,3,4,7-tetrahydro-2,4,7-trioxo-8(2H)-pteridinyl]-1-deoxy- [ACD/Index Name]
29161-67-9 [RN]
3-(7-HYDROXY-8-RIBITYLLUMAZINE-6-YL) PROPIONIC ACID
CARBOXYETHYLLUMAZINE
CRM
RLP

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

Density: 1.9±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.759
Molar Refractivity: 82.8±0.5 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 2
ACD/LogP: -5.27
ACD/LogD (pH 5.5): -5.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -7.21
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 209 Å2
Polarizability: 32.8±0.5 10-24cm3
Surface Tension: 95.7±7.0 dyne/cm
Molar Volume: 201.4±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) =  -3.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  791.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.9E-025  (Modified Grain method)
    Subcooled liquid VP: 1.93E-021 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):  2.501e+005
       log Kow used: -3.67 (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 :   5.56E-026  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.927E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -3.67  (KowWin est)
  Log Kaw used:  -23.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4814
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2957  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.3992  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5608
   Biowin6 (MITI Non-Linear Model):   0.2366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5924
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.57E-019 Pa (1.93E-021 mm Hg)
  Log Koa (Koawin est  ): 19.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E+013 
       Octanol/air (Koa) model:  2.31E+007 
   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 =  71.2868 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.800 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    :  10
      Log Koc:  1.000 

 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: -3.67 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-026 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.07E+022  hours   (8.624E+020 days)
    Half-Life from Model Lake : 2.258E+023  hours   (9.408E+021 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       0.00284         3.52         1000       
   Water     34.5            208          1000       
   Soil      65.4            416          1000       
   Sediment  0.0597          1.87e+003    0          
     Persistence Time: 386 hr




                    

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