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Search term: NJKTYSXXGARILV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 5-(4-Biphenylyl)-5-[4-(4-nitrophenyl)-1-piperazinyl]-2,4,6(1H,3H,5H)-pyrimidinetrione | C26H23N5O5

5-(4-Biphenylyl)-5-[4-(4-nitrophenyl)-1-piperazinyl]-2,4,6(1H,3H,5H)-pyrimidinetrione

  • Molecular FormulaC26H23N5O5
  • Average mass485.491 Da
  • Monoisotopic mass485.169922 Da
  • ChemSpider ID8007909

More details:

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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-[1,1'-biphenyl]-4-yl-5-[4-(4-nitrophenyl)-1-piperazinyl]- [ACD/Index Name]
5-(4-Biphenylyl)-5-[4-(4-nitrophenyl)-1-piperazinyl]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-(4-Biphénylyl)-5-[4-(4-nitrophényl)-1-pipérazinyl]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-(4-Biphenylyl)-5-[4-(4-nitrophenyl)-1-piperazinyl]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
11-(iodomethyl)tricosane [ACD/IUPAC Name]
2,4,6(1H,3H,5H)-PYRIMIDINETRIONE,5-[1,1'-BIPHENYL]-4-YL-5-[4-(4-NITROPHENYL)-1-PIPERAZINYL]-
261956-22-3 [RN]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL456911/
MFCD11040979
ro 28-2653
More...

    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: 1.649
    Molar Refractivity: 129.1±0.3 cm3
    #H bond acceptors: 10
    #H bond donors: 2
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 2
    ACD/LogP: 5.28
    ACD/LogD (pH 5.5): 3.86
    ACD/BCF (pH 5.5): 506.83
    ACD/KOC (pH 5.5): 2989.94
    ACD/LogD (pH 7.4): 3.50
    ACD/BCF (pH 7.4): 221.19
    ACD/KOC (pH 7.4): 1304.89
    Polar Surface Area: 128 Å2
    Polarizability: 51.2±0.5 10-24cm3
    Surface Tension: 60.8±3.0 dyne/cm
    Molar Volume: 354.2±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) =  3.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  865.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  349.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-022  (Modified Grain method)
    Subcooled liquid VP: 5.06E-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):  0.2745
       log Kow used: 3.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.3928 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.297E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.65  (KowWin est)
  Log Kaw used:  -21.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.757
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2550
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2570  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3143  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8361
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3644
 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):  6.75E-016 Pa (5.06E-018 mm Hg)
  Log Koa (Koawin est  ): 24.757
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.45E+009 
       Octanol/air (Koa) model:  1.4E+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 = 136.5035 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.940 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    :  1.975E+005
      Log Koc:  5.296 

 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 = 2.112 (BCF = 129.5)
       log Kow used: 3.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.754E+019  hours   (2.814E+018 days)
    Half-Life from Model Lake : 7.368E+020  hours   (3.07E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              16.92  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.70  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       1.87e-005       1.88         1000       
   Water     4.51            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.746           3.89e+004    0          
     Persistence Time: 7.77e+003 hr

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