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ChemSpider 2D Image | 1-(2-Deoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione | C10H14N2O5

1-(2-Deoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione

  • Molecular FormulaC10H14N2O5
  • Average mass242.229 Da
  • Monoisotopic mass242.090271 Da
  • ChemSpider ID1102

More details:





Date of deprecation: 14:43, Jun 17, 2022
Reason for deprecation: Deprecate record: no defined Stereochemistry

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

1-(2-Deoxypentofuranosyl)-4-hydroxy-5-methylpyrimidin-2(1H)-one
1-(2-Deoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidinedione [ACD/IUPAC Name]
1-(2-deoxypentofuranosyl)-5-methylpyrimidine-2,4(1H,3H)-dione
1-(2-Desoxypentofuranosyl)-5-methyl-2,4(1H,3H)-pyrimidindion [German] [ACD/IUPAC Name]
1-(2-Désoxypentofuranosyl)-5-méthyl-2,4(1H,3H)-pyrimidinedione [French] [ACD/IUPAC Name]
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-dihydropyrimidine-2,4-dione
1-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-pyrimidine-2,4-dione
1-[4-Hydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-5-methyl-2,4(1H,3H)-pyrimidindion
1-[4-Hydroxy-5-(hydroxymethyl)tetrahydro-2-furanyl]-5-methyl-2,4(1H,3H)-pyrimidinedione
1-[4-Hydroxy-5-(hydroxyméthyl)tétrahydro-2-furanyl]-5-méthyl-2,4(1H,3H)-pyrimidinedione
More...

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

BAS 00489227 [DBID]
NCI60_001800 [DBID]
NSC 21548 [DBID]
NSC21548 [DBID]
NSC526738 [DBID]
T3763_SIGMA [DBID]
T5519_SIGMA [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.584
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -1.11
ACD/LogD (pH 5.5): -1.00
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.81
ACD/LogD (pH 7.4): -1.00
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.76
Polar Surface Area: 99 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 166.8±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) =  -0.64
    Log Kow (Exper. database match) =  -0.93
       Exper. Ref:  Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  530.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.36E-013  (Modified Grain method)
    MP  (exp database):  186.5 deg C
    Subcooled liquid VP: 6.63E-012 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):  7962
       log Kow used: -0.93 (expkow database)
       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 :   1.21E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.444E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.93  (exp database)
  Log Kaw used:  -15.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6023
   Biowin2 (Non-Linear Model)     :   0.1645
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9751  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7474  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4283
   Biowin6 (MITI Non-Linear Model):   0.0962
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7156
 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):  8.84E-010 Pa (6.63E-012 mm Hg)
  Log Koa (Koawin est  ): 14.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.39E+003 
       Octanol/air (Koa) model:  58.3 
   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 =  81.8175 E-12 cm3/molecule-sec
      Half-Life =     0.131 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.569 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: -0.93 (expkow database)

 Volatilization from Water:
    Henry LC:  1.21E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.531E+013  hours   (3.138E+012 days)
    Half-Life from Model Lake : 8.215E+014  hours   (3.423E+013 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       1.91e-005       2.78         1000       
   Water     38.9            360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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