ChemSpider 2D Image | 1-Benzyl-5-phenylbarbituric Acid | C17H14N2O3

1-Benzyl-5-phenylbarbituric Acid

  • Molecular FormulaC17H14N2O3
  • Average mass294.305 Da
  • Monoisotopic mass294.100433 Da
  • ChemSpider ID145617

More details:






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

1-Benzyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
1-Benzyl-5-phényl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
1-Benzyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
1-Benzyl-5-phenylbarbituric Acid
1-Benzyl-5-phenylpyrimidine-2,4,6(1H,3H,5H)-trione
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-phenyl-1-(phenylmethyl)- [ACD/Index Name]
276-940-2 [EINECS]
5-Phenyl-1-(phenylmethyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
72846-00-5 [RN]
MFCD00082750 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

e2 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 79.4±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.55
ACD/LogD (pH 5.5): 2.49
ACD/BCF (pH 5.5): 39.17
ACD/KOC (pH 5.5): 397.69
ACD/LogD (pH 7.4): 1.00
ACD/BCF (pH 7.4): 1.26
ACD/KOC (pH 7.4): 12.83
Polar Surface Area: 66 Å2
Polarizability: 31.5±0.5 10-24cm3
Surface Tension: 55.8±3.0 dyne/cm
Molar Volume: 225.5±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) =  2.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.82E-014  (Modified Grain method)
    Subcooled liquid VP: 3.02E-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):  142.6
       log Kow used: 2.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.8849 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.852E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.30  (KowWin est)
  Log Kaw used:  -13.168  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9183
   Biowin2 (Non-Linear Model)     :   0.9528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3644  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1467
   Biowin6 (MITI Non-Linear Model):   0.0096
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2294
 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):  4.03E-009 Pa (3.02E-011 mm Hg)
  Log Koa (Koawin est  ): 15.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  745 
       Octanol/air (Koa) model:  721 
   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 =  16.3917 E-12 cm3/molecule-sec
      Half-Life =     0.653 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.830 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    :  4219
      Log Koc:  3.625 

 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 = 1.074 (BCF = 11.87)
       log Kow used: 2.30 (estimated)

 Volatilization from Water:
    Henry LC:  1.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.051E+011  hours   (2.521E+010 days)
    Half-Life from Model Lake : 6.601E+012  hours   (2.75E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.64  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.54  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       0.000783        15.7         1000       
   Water     18.3            900          1000       
   Soil      81.6            1.8e+003     1000       
   Sediment  0.107           8.1e+003     0          
     Persistence Time: 1.57e+003 hr




                    

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