ChemSpider 2D Image | 2-Isopropoxyethyl 4-[3-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C24H28N2O5

2-Isopropoxyethyl 4-[3-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC24H28N2O5
  • Average mass424.490 Da
  • Monoisotopic mass424.199829 Da
  • ChemSpider ID2131249

More details:

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

2-Isopropoxyethyl 4-[3-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Isopropoxyethyl 4-[3-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-Isopropoxyethyl-4-[3-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-[3-(Benzyloxy)phényl]-6-méthyl-2-oxo-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-isopropoxyéthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-[3-(phenylmethoxy)phenyl]-, 2-(1-methylethoxy)ethyl ester [ACD/Index Name]
2-(methylethoxy)ethyl 4-methyl-2-oxo-6-[3-(phenylmethoxy)phenyl]-1,3,6-trihydropyrimidine-5-carboxylate
2-(propan-2-yloxy)ethyl 4-[3-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
4-(3-Benzyloxy-phenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid 2-isopropoxy-ethyl ester

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

A1902/0079896 [DBID]
ChemDiv1_001832 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 558.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.1±3.0 kJ/mol
Flash Point: 291.8±30.1 °C
Index of Refraction: 1.553
Molar Refractivity: 116.4±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.93
ACD/LogD (pH 5.5): 3.85
ACD/BCF (pH 5.5): 492.42
ACD/KOC (pH 5.5): 2942.91
ACD/LogD (pH 7.4): 3.85
ACD/BCF (pH 7.4): 492.23
ACD/KOC (pH 7.4): 2941.79
Polar Surface Area: 86 Å2
Polarizability: 46.1±0.5 10-24cm3
Surface Tension: 43.0±3.0 dyne/cm
Molar Volume: 363.6±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  561.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  241.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-012  (Modified Grain method)
    Subcooled liquid VP: 7.59E-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):  1.375
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.8994 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.98E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.418E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -14.789  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6323
   Biowin2 (Non-Linear Model)     :   0.8427
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3565  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0476
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0388
 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):  1.01E-007 Pa (7.59E-010 mm Hg)
  Log Koa (Koawin est  ): 18.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  29.6 
       Octanol/air (Koa) model:  8.3E+005 
   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 = 115.7645 E-12 cm3/molecule-sec
      Half-Life =     0.092 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.109 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  7430
      Log Koc:  3.871 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.257E-003  L/mol-sec
  Kb Half-Life at pH 8:       5.159  years  
  Kb Half-Life at pH 7:      51.593  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.181 (BCF = 151.7)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  3.98E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.031E+013  hours   (1.263E+012 days)
    Half-Life from Model Lake : 3.306E+014  hours   (1.378E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       5.49e-007       1.06         1000       
   Water     11.3            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.44            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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