ChemSpider 2D Image | 5-Azanyl-6-Oxidanyl-1-(Phenylmethyl)pyrimidine-2,4-Dione | C11H11N3O3

5-Azanyl-6-Oxidanyl-1-(Phenylmethyl)pyrimidine-2,4-Dione

  • Molecular FormulaC11H11N3O3
  • Average mass233.223 Da
  • Monoisotopic mass233.080048 Da
  • ChemSpider ID795053

More details:

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

2,4(1H,3H)-Pyrimidinedione, 5-amino-6-hydroxy-1-(phenylmethyl)-
5-Ammonio-3-benzyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinolat [German] [ACD/IUPAC Name]
5-Ammonio-3-benzyl-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinolate [ACD/IUPAC Name]
5-Ammonio-3-benzyl-2,6-dioxo-1,2,3,6-tétrahydro-4-pyrimidinolate [French] [ACD/IUPAC Name]
5-ammonio-3-benzyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-olate
5-Azanyl-6-Oxidanyl-1-(Phenylmethyl)pyrimidine-2,4-Dione
5-Pyrimidinaminium, 1,2,3,4-tetrahydro-6-hydroxy-2,4-dioxo-1-(phenylmethyl)-, inner salt [ACD/Index Name]
459783-89-2 [RN]
5-amino-1-benzyl-6-hydroxypyrimidine-2,4(1H,3H)-dione
Analogue of 1a, 2
More...

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

ZINC04655872 [DBID]

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: -0.87
ACD/LogD (pH 5.5): -0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.78
ACD/LogD (pH 7.4): -2.44
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  542.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  232.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.32E-014  (Modified Grain method)
    Subcooled liquid VP: 9.12E-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):  1.667e+004
       log Kow used: -1.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4211.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.794E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.25  (KowWin est)
  Log Kaw used:  -13.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.556
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0772
   Biowin2 (Non-Linear Model)     :   0.9764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8902  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6889  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1981
   Biowin6 (MITI Non-Linear Model):   0.0469
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8798
 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):  1.22E-009 Pa (9.12E-012 mm Hg)
  Log Koa (Koawin est  ): 12.556
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47E+003 
       Octanol/air (Koa) model:  0.883 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6745 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.810 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    :  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: -1.25 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.341E+012  hours   (9.753E+010 days)
    Half-Life from Model Lake : 2.553E+013  hours   (1.064E+012 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       0.00135         5.43         1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 578 hr

Click to predict properties on the Chemicalize site


Advertisement