ChemSpider 2D Image | 5-cyclohexyl-5-(2-pyridin-4-ylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione | C17H21N3O3

5-cyclohexyl-5-(2-pyridin-4-ylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione

  • Molecular FormulaC17H21N3O3
  • Average mass315.367 Da
  • Monoisotopic mass315.158295 Da
  • ChemSpider ID566079

More details:






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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-cyclohexyl-5-[2-(4-pyridinyl)ethyl]- [ACD/Index Name]
4(5H)-pyrimidinone, 5-cyclohexyl-2,6-dihydroxy-5-[2-(4-pyridinyl)ethyl]-
5-cyclohexyl-5-(2-pyridin-4-ylethyl)pyrimidine-2,4,6(1H,3H,5H)-trione
5-Cyclohexyl-5-[2-(4-pyridinyl)ethyl]-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Cyclohexyl-5-[2-(4-pyridinyl)éthyl]-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-Cyclohexyl-5-[2-(4-pyridinyl)ethyl]-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-Cyclohexyl-5-[2-(pyridin-4-yl)ethyl]pyrimidine-2,4,6(1H,3H,5H)-trione
346449-48-7 [RN]
5-Cyclohexyl-2,6-dihydroxy-5-(2-pyridin-4-yl-ethyl)-5H-pyrimidin-4-one
5-cyclohexyl-2,6-dihydroxy-5-[2-(pyridin-4-yl)ethyl]pyrimidin-4(5H)-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-670/36765019 [DBID]
BAS 04834866 [DBID]
MLS000073086 [DBID]
SMR000012944 [DBID]
ZINC04092949 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.557
Molar Refractivity: 83.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.26
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 12.30
ACD/KOC (pH 5.5): 150.61
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 27.15
ACD/KOC (pH 7.4): 332.46
Polar Surface Area: 88 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 258.0±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) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  649.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  282.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.42E-015  (Modified Grain method)
    Subcooled liquid VP: 3.8E-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):  661.2
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  728.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.22E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.402E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -14.671  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3136
   Biowin2 (Non-Linear Model)     :   0.0140
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0011  (months      )
   Biowin4 (Primary Survey Model) :   3.1520  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0543
   Biowin6 (MITI Non-Linear Model):   0.0082
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1048
 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):  5.07E-010 Pa (3.8E-012 mm Hg)
  Log Koa (Koawin est  ): 17.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.92E+003 
       Octanol/air (Koa) model:  9.14E+004 
   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 =  27.0605 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.743 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    :  9877
      Log Koc:  3.995 

 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 = 1.535 (BCF = 34.26)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  5.22E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.992E+013  hours   (8.299E+011 days)
    Half-Life from Model Lake : 2.173E+014  hours   (9.054E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               4.92  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.81  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       0.000128        9.49         1000       
   Water     11.2            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.223           1.3e+004     0          
     Persistence Time: 2.63e+003 hr




                    

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