ChemSpider 2D Image | 4-[5-(Ethoxycarbonyl)-6-methyl-2-oxo-4-(3-pentanyl)-3,4-dihydro-1(2H)-pyrimidinyl]butanoic acid | C17H28N2O5

4-[5-(Ethoxycarbonyl)-6-methyl-2-oxo-4-(3-pentanyl)-3,4-dihydro-1(2H)-pyrimidinyl]butanoic acid

  • Molecular FormulaC17H28N2O5
  • Average mass340.415 Da
  • Monoisotopic mass340.199829 Da
  • ChemSpider ID4574863

More details:

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

1(2H)-Pyrimidinebutanoic acid, 5-(ethoxycarbonyl)-4-(1-ethylpropyl)-3,4-dihydro-6-methyl-2-oxo- [ACD/Index Name]
4-[5-(Ethoxycarbonyl)-6-methyl-2-oxo-4-(3-pentanyl)-3,4-dihydro-1(2H)-pyrimidinyl]butanoic acid [ACD/IUPAC Name]
4-[5-(Ethoxycarbonyl)-6-methyl-2-oxo-4-(3-pentanyl)-3,4-dihydro-1(2H)-pyrimidinyl]butansäure [German] [ACD/IUPAC Name]
Acide 4-[5-(éthoxycarbonyl)-6-méthyl-2-oxo-4-(3-pentanyl)-3,4-dihydro-1(2H)-pyrimidinyl]butanoïque [French] [ACD/IUPAC Name]

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

SDCCGMLS-0091521.P001 [DBID]
UPCMLD00WMAL1-176 [DBID]
UPCMLD00WMAL1-176:002 [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: 544.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 90.0±6.0 kJ/mol
Flash Point: 282.9±30.1 °C
Index of Refraction: 1.496
Molar Refractivity: 88.7±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.63
ACD/BCF (pH 5.5): 6.26
ACD/KOC (pH 5.5): 71.86
ACD/LogD (pH 7.4): -0.17
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.13
Polar Surface Area: 96 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 40.2±3.0 dyne/cm
Molar Volume: 303.8±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.59E-010  (Modified Grain method)
    Subcooled liquid VP: 3.39E-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):  22.19
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  552.43 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates-acid
       Surfactants-anionic-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.93E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.247E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -13.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.545
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8323
   Biowin2 (Non-Linear Model)     :   0.9477
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9517  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9711  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4842
   Biowin6 (MITI Non-Linear Model):   0.2149
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9060
 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):  4.52E-006 Pa (3.39E-008 mm Hg)
  Log Koa (Koawin est  ): 16.545
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.664 
       Octanol/air (Koa) model:  8.61E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.96 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  50.4282 E-12 cm3/molecule-sec
      Half-Life =     0.212 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.545 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): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  101.1
      Log Koc:  2.005 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  5.93E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.822E+012  hours   (7.59E+010 days)
    Half-Life from Model Lake : 1.987E+013  hours   (8.28E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       3.91e-007       1.44         1000       
   Water     17              360          1000       
   Soil      82.7            720          1000       
   Sediment  0.25            3.24e+003    0          
     Persistence Time: 772 hr

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