ChemSpider 2D Image | 2,6-Dioxo-3-(5-O-phosphonopentofuranosyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid | C10H13N2O11P

2,6-Dioxo-3-(5-O-phosphonopentofuranosyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid

  • Molecular FormulaC10H13N2O11P
  • Average mass368.191 Da
  • Monoisotopic mass368.025696 Da
  • ChemSpider ID943

More details:






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

2,6-Dioxo-3-(5-O-phosphonopentofuranosyl)-1,2,3,6-tetrahydro-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
2,6-Dioxo-3-(5-O-phosphonopentofuranosyl)-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
3-{3,4-Dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidincarbonsäure [German]
3-{3,4-Dihydroxy-5-[(phosphonooxy)methyl]tetrahydro-2-furanyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid
4-Pyrimidinecarboxylic acid, 1,2,3,6-tetrahydro-2,6-dioxo-3-(5-O-phosphonopentofuranosyl)- [ACD/Index Name]
Acide 2,6-dioxo-3-(5-O-phosphonopentofuranosyl)-1,2,3,6-tétrahydro-4-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
Acide 3-{3,4-dihydroxy-5-[(phosphonooxy)méthyl]tétrahydro-2-furanyl}-2,6-dioxo-1,2,3,6-tétrahydro-4-pyrimidinecarboxylique [French]
2149-82-8 [RN]
24609-74-3 [RN]
orotidine-5'-phosphate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 2.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.673
Molar Refractivity: 69.0±0.3 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: -1.34
ACD/LogD (pH 5.5): -7.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -8.27
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 213 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 124.2±3.0 dyne/cm
Molar Volume: 184.0±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) =  -1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  90.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.06E-011  (Modified Grain method)
    Subcooled liquid VP: 8.76E-011 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):  3690
       log Kow used: -1.40 (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 :   2.38E-032  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.705E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.40  (KowWin est)
  Log Kaw used:  -30.012  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  28.612
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6150
   Biowin2 (Non-Linear Model)     :   0.0589
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0614  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9513  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2271
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1414
 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):  1.17E-008 Pa (8.76E-011 mm Hg)
  Log Koa (Koawin est  ): 28.612
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  257 
       Octanol/air (Koa) model:  1E+016 
   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 =  95.8197 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.340 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    :  6.011E+004
      Log Koc:  4.779 

 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: -1.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.38E-032 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.72E+028  hours   (1.967E+027 days)
    Half-Life from Model Lake :  5.15E+029  hours   (2.146E+028 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       5.54e-021       2.63         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr




                    

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