ChemSpider 2D Image | Bucolome | C14H22N2O3

Bucolome

  • Molecular FormulaC14H22N2O3
  • Average mass266.336 Da
  • Monoisotopic mass266.163055 Da
  • ChemSpider ID2367

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Featured data source



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

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-butyl-1-cyclohexyl- [ACD/Index Name]
212-666-1 [EINECS]
2284
5-Butyl-1-cyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrione [ACD/IUPAC Name]
5-Butyl-1-cyclohexyl-2,4,6(1H,3H,5H)-pyrimidinetrione [French] [ACD/IUPAC Name]
5-Butyl-1-cyclohexyl-2,4,6(1H,3H,5H)-pyrimidintrion [German] [ACD/IUPAC Name]
5-Butyl-1-cyclohexylbarbituric acid
5-Butyl-1-cyclohexylpyrimidine-2,4,6(1H,3H,5H)-trione
841-73-6 [RN]
9T08RAL174
More...

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

1347OJH5KS [DBID]
BRN 0755320 [DBID]
CHEBI:31314 [DBID]
D01661 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.511
Molar Refractivity: 70.1±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 2.76
ACD/BCF (pH 5.5): 72.24
ACD/KOC (pH 5.5): 730.55
ACD/LogD (pH 7.4): 1.98
ACD/BCF (pH 7.4): 12.06
ACD/KOC (pH 7.4): 121.94
Polar Surface Area: 66 Å2
Polarizability: 27.8±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 233.7±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) =  3.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.76E-010  (Modified Grain method)
    MP  (exp database):  84 deg C
    BP  (exp database):  186 @ 0.8 mm Hg deg C
    Subcooled liquid VP: 1.01E-009 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):  41.26
       log Kow used: 3.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.321 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.44E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.344E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.12  (KowWin est)
  Log Kaw used:  -10.230  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.350
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7292
   Biowin2 (Non-Linear Model)     :   0.7447
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9089  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7325  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1920
   Biowin6 (MITI Non-Linear Model):   0.0506
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0044
 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):  1.35E-007 Pa (1.01E-009 mm Hg)
  Log Koa (Koawin est  ): 13.350
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.3 
       Octanol/air (Koa) model:  5.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6506 E-12 cm3/molecule-sec
      Half-Life =     0.361 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.329 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    :  132
      Log Koc:  2.120 

 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 = 1.705 (BCF = 50.66)
       log Kow used: 3.12 (estimated)

 Volatilization from Water:
    Henry LC:  1.44E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.635E+008  hours   (2.765E+007 days)
    Half-Life from Model Lake : 7.239E+009  hours   (3.016E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               6.85  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.72  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       0.000657        8.66         1000       
   Water     16.6            360          1000       
   Soil      83              720          1000       
   Sediment  0.349           3.24e+003    0          
     Persistence Time: 777 hr




                    

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