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ChemSpider 2D Image | 5,5'-(1,1-Pentanediyl)di(2,4,6(1H,3H,5H)-pyrimidinetrione) | C13H16N4O6

5,5'-(1,1-Pentanediyl)di(2,4,6(1H,3H,5H)-pyrimidinetrione)

  • Molecular FormulaC13H16N4O6
  • Average mass324.289 Da
  • Monoisotopic mass324.106995 Da
  • ChemSpider ID3330663

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5,5'-pentylidenebis- [ACD/Index Name]
5,5'-(1,1-Pentandiyl)di(2,4,6(1H,3H,5H)-pyrimidintrion) [German] [ACD/IUPAC Name]
5,5'-(1,1-Pentanediyl)di(2,4,6(1H,3H,5H)-pyrimidinetrione) [ACD/IUPAC Name]
5,5'-(1,1-Pentanediyl)di(2,4,6(1H,3H,5H)-pyrimidinetrione) [French] [ACD/IUPAC Name]
5-[(2,4,6-trioxo-1,3,5-trihydropyrimidin-5-yl)pentyl]-1,3,5-trihydropyrimidine-2,4,6-trione

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.530
Molar Refractivity: 72.2±0.3 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: -0.07
ACD/LogD (pH 5.5): -1.97
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 151 Å2
Polarizability: 28.6±0.5 10-24cm3
Surface Tension: 52.7±3.0 dyne/cm
Molar Volume: 233.7±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) =  -0.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  883.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.11E-022  (Modified Grain method)
    Subcooled liquid VP: 1.59E-018 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):  2.897e+004
       log Kow used: -0.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11336 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.32E-028  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.581E-027 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.60  (KowWin est)
  Log Kaw used:  -25.588  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7016
   Biowin2 (Non-Linear Model)     :   0.5615
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7809  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6489  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1298
   Biowin6 (MITI Non-Linear Model):   0.0028
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4298
 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):  2.12E-016 Pa (1.59E-018 mm Hg)
  Log Koa (Koawin est  ): 24.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42E+010 
       Octanol/air (Koa) model:  2.39E+012 
   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 =  47.1208 E-12 cm3/molecule-sec
      Half-Life =     0.227 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.724 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  838.2
      Log Koc:  2.923 

 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: -0.60 (estimated)

 Volatilization from Water:
    Henry LC:  6.32E-028 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.668E+024  hours   (6.951E+022 days)
    Half-Life from Model Lake :  1.82E+025  hours   (7.583E+023 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       2.64e-008       5.45         1000       
   Water     38.9            360          1000       
   Soil      61.1            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 580 hr

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