ChemSpider 2D Image | Decyl (6-methyl-4-oxo-2-phenyl-1,4-dihydro-5-pyrimidinyl)acetate | C23H32N2O3

Decyl (6-methyl-4-oxo-2-phenyl-1,4-dihydro-5-pyrimidinyl)acetate

  • Molecular FormulaC23H32N2O3
  • Average mass384.512 Da
  • Monoisotopic mass384.241302 Da
  • ChemSpider ID3780733

More details:






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

(6-Méthyl-4-oxo-2-phényl-1,4-dihydro-5-pyrimidinyl)acétate de décyle [French] [ACD/IUPAC Name]
5-Pyrimidineacetic acid, 1,4-dihydro-6-methyl-4-oxo-2-phenyl-, decyl ester [ACD/Index Name]
5-Pyrimidineacetic acid, 4-hydroxy-6-methyl-2-phenyl-, decyl ester
Decyl (6-methyl-4-oxo-2-phenyl-1,4-dihydro-5-pyrimidinyl)acetate [ACD/IUPAC Name]
Decyl-(6-methyl-4-oxo-2-phenyl-1,4-dihydro-5-pyrimidinyl)acetat [German] [ACD/IUPAC Name]
797796-81-7 [RN]
C23H32N2O3
decyl (4-hydroxy-6-methyl-2-phenylpyrimidin-5-yl)acetate
decyl 2-(6-methyl-4-oxo-2-phenyl-1H-pyrimidin-5-yl)acetate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 502.1±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.1±3.0 kJ/mol
Flash Point: 257.4±30.7 °C
Index of Refraction: 1.546
Molar Refractivity: 112.3±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.88
ACD/LogD (pH 5.5): 6.70
ACD/BCF (pH 5.5): 72698.99
ACD/KOC (pH 5.5): 105032.03
ACD/LogD (pH 7.4): 6.66
ACD/BCF (pH 7.4): 66837.15
ACD/KOC (pH 7.4): 96563.13
Polar Surface Area: 68 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 39.4±7.0 dyne/cm
Molar Volume: 354.4±7.0 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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  588.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.63E-013  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  0.02755
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.043963 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.58E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.503E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -9.835  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.855
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9752
   Biowin2 (Non-Linear Model)     :   0.9949
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8100  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7959  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4480
   Biowin6 (MITI Non-Linear Model):   0.2325
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5320
 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):  1.93E-008 Pa (1.45E-010 mm Hg)
  Log Koa (Koawin est  ): 15.855
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  155 
       Octanol/air (Koa) model:  1.76E+003 
   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 = 103.8669 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.236 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.393750 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.720 Hrs
   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    :  2.016E+006
      Log Koc:  6.305 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  7.435E-002  L/mol-sec
  Kb Half-Life at pH 8:     107.890  days   
  Kb Half-Life at pH 7:       2.954  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.436 (BCF = 272.7)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  3.58E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.207E+008  hours   (1.336E+007 days)
    Half-Life from Model Lake : 3.498E+009  hours   (1.458E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.0576          1.49         1000       
   Water     7.15            360          1000       
   Soil      39.3            720          1000       
   Sediment  53.5            3.24e+003    0          
     Persistence Time: 1.01e+003 hr




                    

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