ChemSpider 2D Image | 5-(Hydroxymethyl)-1-pentofuranosyl-2,4(1H,3H)-pyrimidinedione | C10H14N2O7

5-(Hydroxymethyl)-1-pentofuranosyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC10H14N2O7
  • Average mass274.227 Da
  • Monoisotopic mass274.080109 Da
  • ChemSpider ID3149479

More details:

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

2,4(1H,3H)-Pyrimidinedione, 5-(hydroxymethyl)-1-pentofuranosyl- [ACD/Index Name]
5-(Hydroxymethyl)-1-pentofuranosyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
5-(Hydroxymethyl)-1-pentofuranosyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
5-(Hydroxyméthyl)-1-pentofuranosyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1-[(4S,2R,3R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(hydroxymethyl)-1,3-dihydropyrimidine-2,4-dione
31602-08-1 [RN]

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: 1.646
Molar Refractivity: 59.0±0.3 cm3
#H bond acceptors: 9
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: -1.40
ACD/LogD (pH 5.5): -2.02
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.90
ACD/LogD (pH 7.4): -2.03
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.85
Polar Surface Area: 140 Å2
Polarizability: 23.4±0.5 10-24cm3
Surface Tension: 90.3±3.0 dyne/cm
Molar Volume: 162.4±3.0 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) =  -2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.73E-018  (Modified Grain method)
    Subcooled liquid VP: 4.03E-015 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):  1.981e+005
       log Kow used: -2.77 (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
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.62E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.772E-023 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.77  (KowWin est)
  Log Kaw used:  -18.179  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.409
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9046
   Biowin2 (Non-Linear Model)     :   0.5390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2244  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9601  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6971
   Biowin6 (MITI Non-Linear Model):   0.2475
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2461
 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):  5.37E-013 Pa (4.03E-015 mm Hg)
  Log Koa (Koawin est  ): 15.409
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E+006 
       Octanol/air (Koa) model:  630 
   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 =  90.9006 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.412 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 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    :  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: -2.77 (estimated)

 Volatilization from Water:
    Henry LC:  1.62E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.985E+016  hours   (2.494E+015 days)
    Half-Life from Model Lake : 6.529E+017  hours   (2.72E+016 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       0.000153        2.53         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

Click to predict properties on the Chemicalize site


Advertisement