ChemSpider 2D Image | 2-Isopropoxyethyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C20H28N2O5

2-Isopropoxyethyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate

  • Molecular FormulaC20H28N2O5
  • Average mass376.447 Da
  • Monoisotopic mass376.199829 Da
  • ChemSpider ID2941067

More details:

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

2-Isopropoxyethyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Isopropoxyethyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-Isopropoxyethyl-6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 1,2,3,4-tetrahydro-6-methyl-2-oxo-4-(2-propoxyphenyl)-, 2-(1-methylethoxy)ethyl ester [ACD/Index Name]
6-Méthyl-2-oxo-4-(2-propoxyphényl)-1,2,3,4-tétrahydro-5-pyrimidinecarboxylate de 2-isopropoxyéthyle [French] [ACD/IUPAC Name]
2-(methylethoxy)ethyl 4-methyl-2-oxo-6-(2-propoxyphenyl)-1,3,6-trihydropyrimid ine-5-carboxylate
2-(methylethoxy)ethyl 4-methyl-2-oxo-6-(2-propoxyphenyl)-1,3,6-trihydropyrimidine-5-carboxylate
2-(propan-2-yloxy)ethyl 6-methyl-2-oxo-4-(2-propoxyphenyl)-1,2,3,4-tetrahydropyrimidine-5-carboxylate
6-Methyl-2-oxo-4-(2-propoxy-phenyl)-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid 2-isopropoxy-ethyl ester

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

A1917/0080599 [DBID]
MLS000107395 [DBID]
SMR000111765 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 486.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.2±3.0 kJ/mol
Flash Point: 248.0±28.7 °C
Index of Refraction: 1.514
Molar Refractivity: 101.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 3.33
ACD/LogD (pH 5.5): 2.87
ACD/BCF (pH 5.5): 88.81
ACD/KOC (pH 5.5): 863.61
ACD/LogD (pH 7.4): 2.87
ACD/BCF (pH 7.4): 88.78
ACD/KOC (pH 7.4): 863.35
Polar Surface Area: 86 Å2
Polarizability: 40.1±0.5 10-24cm3
Surface Tension: 38.6±3.0 dyne/cm
Molar Volume: 335.9±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) =  3.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.77E-010  (Modified Grain method)
    Subcooled liquid VP: 2.74E-008 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):  11.36
       log Kow used: 3.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  79.399 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.68E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.208E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.02  (KowWin est)
  Log Kaw used:  -13.450  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.470
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5271
   Biowin2 (Non-Linear Model)     :   0.6368
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4407  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6009  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3044
   Biowin6 (MITI Non-Linear Model):   0.0961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1999
 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):  3.65E-006 Pa (2.74E-008 mm Hg)
  Log Koa (Koawin est  ): 16.470
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.821 
       Octanol/air (Koa) model:  7.24E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  90.5259 E-12 cm3/molecule-sec
      Half-Life =     0.118 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.418 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): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1301
      Log Koc:  3.114 

 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 = 1.622 (BCF = 41.91)
       log Kow used: 3.02 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.309E+012  hours   (5.453E+010 days)
    Half-Life from Model Lake : 1.428E+013  hours   (5.949E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.86  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.74  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       3.08e-007       1.61         1000       
   Water     12.8            900          1000       
   Soil      86.9            1.8e+003     1000       
   Sediment  0.304           8.1e+003     0          
     Persistence Time: 1.78e+003 hr

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