ChemSpider 2D Image | 2,4(1H,3H)-(2,4-~13~C_2_,~15~N_2_)Pyrimidinedione | C213C2H415N2O2

2,4(1H,3H)-(2,4-13C2,15N2)Pyrimidinedione

  • Molecular FormulaC213C2H415N2O2
  • Average mass116.059 Da
  • Monoisotopic mass116.028053 Da
  • ChemSpider ID9259016

  • Non-standard isotope - Non-standard isotope

More details:

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

2,4(1H,3H)-(2,4-13C2,15N2)Pyrimidindion [German] [ACD/IUPAC Name]
2,4(1H,3H)-(2,4-13C2,15N2)Pyrimidinedione [ACD/IUPAC Name]
2,4(1H,3H)-(2,4-13C2,15N2)Pyrimidinedione [French] [ACD/IUPAC Name]
2,4(1H,3H)-Pyrimidinedione-2,4-13C2-15N2 [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.502
Molar Refractivity: 25.0±0.3 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
Polarizability: 9.9±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 84.8±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) =  -0.87
    Log Kow (Exper. database match) =  -1.07
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  149.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-008  (Modified Grain method)
    MP  (exp database):  338 deg C
    VP  (exp database):  4.67E-05 mm Hg at 25 deg C
    Subcooled liquid VP: 0.0582 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  4.299e+004
       log Kow used: -1.07 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3600 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18546 mg/L
    Wat Sol (Exper. database match) =  3600.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.906E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (exp database)
  Log Kaw used:  -8.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6942
   Biowin2 (Non-Linear Model)     :   0.8049
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9515  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6860  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3911
   Biowin6 (MITI Non-Linear Model):   0.3423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6890
 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):  7.76 Pa (0.0582 mm Hg)
  Log Koa (Koawin est  ): 7.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.87E-007 
       Octanol/air (Koa) model:  5.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.4E-005 
       Mackay model           :  3.09E-005 
       Octanol/air (Koa) model:  0.000471 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.7680 E-12 cm3/molecule-sec
      Half-Life =     1.220 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.639 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): 2.24E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.097
      Log Koc:  0.707 

 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: -1.07 (expkow database)

 Volatilization from Water:
    Henry LC:  8.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  7.15E+006  hours   (2.979E+005 days)
    Half-Life from Model Lake :   7.8E+007  hours   (3.25E+006 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       0.00948         24.7         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 578 hr

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