Found 89 results

Search term: MF = 'C_{14}H_{11}N_{5}O_{6}'
ChemSpider 2D Image | 5,5'-(2-Pyridinylmethylene)bis(6-hydroxy-2,4(1H,3H)-pyrimidinedione) | C14H11N5O6

5,5'-(2-Pyridinylmethylene)bis(6-hydroxy-2,4(1H,3H)-pyrimidinedione)

  • Molecular FormulaC14H11N5O6
  • Average mass345.267 Da
  • Monoisotopic mass345.070923 Da
  • ChemSpider ID3606241

More details:

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

2,4(1H,3H)-Pyrimidinedione, 5,5'-(2-pyridinylmethylene)bis[6-hydroxy- [ACD/Index Name]
5,5'-(2-Pyridinylmethylen)bis(6-hydroxy-2,4(1H,3H)-pyrimidindion) [German] [ACD/IUPAC Name]
5,5'-(2-Pyridinylmethylene)bis(6-hydroxy-2,4(1H,3H)-pyrimidinedione) [ACD/IUPAC Name]
5,5'-(2-Pyridinylméthylène)bis(6-hydroxy-2,4(1H,3H)-pyrimidinedione) [French] [ACD/IUPAC Name]
6-hydroxy-5-[(6-hydroxy-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)(2-pyridinyl)methyl]-2,4(1H,3H)-pyrimidinedione
6-HYDROXY-5-[(6-HYDROXY-2,4-DIOXO-1H-PYRIMIDIN-5-YL)-PYRIDIN-2-YLMETHYL]-1H-PYRIMIDINE-2,4-DIONE

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

AG-205/13052050 [DBID]
ZINC08425859 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.712
Molar Refractivity: 78.4±0.3 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -3.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.93
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 31.1±0.5 10-24cm3
Surface Tension: 95.7±3.0 dyne/cm
Molar Volume: 200.4±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) =  -2.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  826.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.67E-025  (Modified Grain method)
    Subcooled liquid VP: 8.57E-022 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):  7.119e+005
       log Kow used: -2.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1737.5 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 :   5.60E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.066E-031 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.39  (KowWin est)
  Log Kaw used:  -25.640  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8007
   Biowin2 (Non-Linear Model)     :   0.3275
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4671  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5212  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0031
   Biowin6 (MITI Non-Linear Model):   0.0058
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2796
 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):  1.14E-019 Pa (8.57E-022 mm Hg)
  Log Koa (Koawin est  ): 23.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.63E+013 
       Octanol/air (Koa) model:  4.37E+010 
   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 =  53.2978 E-12 cm3/molecule-sec
      Half-Life =     0.201 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.408 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     3.237500 E-17 cm3/molecule-sec
      Half-Life =     0.354 Days (at 7E11 mol/cm3)
      Half-Life =      8.495 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: -2.39 (estimated)

 Volatilization from Water:
    Henry LC:  5.6E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.943E+024  hours   (8.095E+022 days)
    Half-Life from Model Lake : 2.119E+025  hours   (8.83E+023 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       2.59e-005       3.07         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0892          8.1e+003     0          
     Persistence Time: 973 hr

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