ChemSpider 2D Image | 5-Ethyl-5-(1-piperidyl)barbituric Acid | C11H17N3O3

5-Ethyl-5-(1-piperidyl)barbituric Acid

  • Molecular FormulaC11H17N3O3
  • Average mass239.271 Da
  • Monoisotopic mass239.126984 Da
  • ChemSpider ID91912

More details:






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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-piperidinyl)- [ACD/Index Name]
509-87-5 [RN]
5-Ethyl-5-(1-piperidinyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Éthyl-5-(1-pipéridinyl)-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-Ethyl-5-(1-piperidinyl)-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-Ethyl-5-(1-piperidyl)barbituric Acid
5-Ethyl-5-(piperidin-1-yl)pyrimidine-2,4,6(1H,3H,5H)-trione
??thylpiperidylbarbiturs??ure
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-p
2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-piperidinyl)- (9CI)
More...

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

K1472B62CT [DBID]
BRN 0252400 [DBID]
UNII:K1472B62CT [DBID]
UNII-K1472B62CT [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: 1.521
Molar Refractivity: 59.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.97
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.23
ACD/KOC (pH 5.5): 40.09
ACD/LogD (pH 7.4): 0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 29.40
Polar Surface Area: 79 Å2
Polarizability: 23.6±0.5 10-24cm3
Surface Tension: 45.2±3.0 dyne/cm
Molar Volume: 195.2±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  564.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  242.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.75E-012  (Modified Grain method)
    MP  (exp database):  215 deg C
    Subcooled liquid VP: 6.07E-010 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):  3874
       log Kow used: 0.99 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1670 mg/L ( deg C)
        Exper. Ref:  MERCK INDEX (1996)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5628e+005 mg/L
    Wat Sol (Exper. database match) =  1670.00
       Exper. Ref:  MERCK INDEX (1996)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.673E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -13.068  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.058
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2444
   Biowin2 (Non-Linear Model)     :   0.0129
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2035  (months      )
   Biowin4 (Primary Survey Model) :   3.0611  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1315
   Biowin6 (MITI Non-Linear Model):   0.0395
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2266
 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):  8.09E-008 Pa (6.07E-010 mm Hg)
  Log Koa (Koawin est  ): 14.058
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  37.1 
       Octanol/air (Koa) model:  28.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  97.4171 E-12 cm3/molecule-sec
      Half-Life =     0.110 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.318 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  104.1
      Log Koc:  2.018 

 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: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  2.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.333E+011  hours   (1.806E+010 days)
    Half-Life from Model Lake : 4.727E+012  hours   (1.97E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  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       2.44e-005       2.64         1000       
   Water     43.4            1.44e+003    1000       
   Soil      56.6            2.88e+003    1000       
   Sediment  0.0926          1.3e+004     0          
     Persistence Time: 1.28e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement