ChemSpider 2D Image | 2-Isopropoxyethyl 4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate | C21H30N2O6

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

  • Molecular FormulaC21H30N2O6
  • Average mass406.473 Da
  • Monoisotopic mass406.210388 Da
  • ChemSpider ID2378065

More details:

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

2-Isopropoxyethyl 4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate [ACD/IUPAC Name]
2-Isopropoxyethyl 4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
2-Isopropoxyethyl-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
4-(3-Méthoxy-4-propoxyphényl)-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-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-, 2-(1-methylethoxy)ethyl ester [ACD/Index Name]
2-(methylethoxy)ethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-1,3,6-trihy dropyrimidine-5-carboxylate
2-(methylethoxy)ethyl 6-(3-methoxy-4-propoxyphenyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
2-(propan-2-yloxy)ethyl 4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
4-(3-Methoxy-4-propoxy-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

A1925/0080947 [DBID]
AG-205/11867186 [DBID]
BAS 01052133 [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: 513.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.5±3.0 kJ/mol
Flash Point: 264.4±30.1 °C
Index of Refraction: 1.511
Molar Refractivity: 107.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 0
ACD/LogP: 3.15
ACD/LogD (pH 5.5): 2.63
ACD/BCF (pH 5.5): 58.97
ACD/KOC (pH 5.5): 644.18
ACD/LogD (pH 7.4): 2.63
ACD/BCF (pH 7.4): 58.94
ACD/KOC (pH 7.4): 643.88
Polar Surface Area: 95 Å2
Polarizability: 42.7±0.5 10-24cm3
Surface Tension: 38.4±3.0 dyne/cm
Molar Volume: 359.9±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) =  2.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-011  (Modified Grain method)
    Subcooled liquid VP: 6.86E-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):  17.48
       log Kow used: 2.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.342 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.567E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.58  (KowWin est)
  Log Kaw used:  -14.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.258
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6447
   Biowin2 (Non-Linear Model)     :   0.9155
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3162  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6347  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4025
   Biowin6 (MITI Non-Linear Model):   0.1317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3938
 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):  9.15E-007 Pa (6.86E-009 mm Hg)
  Log Koa (Koawin est  ): 17.258
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.28 
       Octanol/air (Koa) model:  4.45E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.6088 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 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): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  456.6
      Log Koc:  2.660 

 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 = 1.287 (BCF = 19.35)
       log Kow used: 2.58 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.301E+013  hours   (9.587E+011 days)
    Half-Life from Model Lake :  2.51E+014  hours   (1.046E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               3.34  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.24  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       8e-008          1.08         1000       
   Water     15.3            900          1000       
   Soil      84.5            1.8e+003     1000       
   Sediment  0.146           8.1e+003     0          
     Persistence Time: 1.68e+003 hr

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