ChemSpider 2D Image | 2-(6-Amino-1-isobutyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-oxoethyl 3-(2-methoxyphenyl)propanoate | C21H27N3O6

2-(6-Amino-1-isobutyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-oxoethyl 3-(2-methoxyphenyl)propanoate

  • Molecular FormulaC21H27N3O6
  • Average mass417.456 Da
  • Monoisotopic mass417.189972 Da
  • ChemSpider ID6178873

More details:

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

2-(6-Amino-1-isobutyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-oxoethyl 3-(2-methoxyphenyl)propanoate [ACD/IUPAC Name]
2-(6-Amino-1-isobutyl-3-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-oxoethyl-3-(2-methoxyphenyl)propanoat [German] [ACD/IUPAC Name]
3-(2-Méthoxyphényl)propanoate de 2-(6-amino-1-isobutyl-3-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 2-methoxy-, 2-[6-amino-1,2,3,4-tetrahydro-3-methyl-1-(2-methylpropyl)-2,4-dioxo-5-pyrimidinyl]-2-oxoethyl ester [ACD/Index Name]

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

ZINC06081393 [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: 538.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.6±3.0 kJ/mol
Flash Point: 279.7±32.9 °C
Index of Refraction: 1.553
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 0
ACD/LogP: 2.66
ACD/LogD (pH 5.5): 1.44
ACD/BCF (pH 5.5): 7.34
ACD/KOC (pH 5.5): 145.03
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.35
ACD/KOC (pH 7.4): 145.08
Polar Surface Area: 119 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 338.3±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) =  2.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  596.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  257.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-013  (Modified Grain method)
    Subcooled liquid VP: 9.18E-011 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):  11.49
       log Kow used: 2.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.1448 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Esters
       Imides
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.01E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.267E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.71  (KowWin est)
  Log Kaw used:  -15.910  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0702
   Biowin2 (Non-Linear Model)     :   0.9905
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2858  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5040  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2366
   Biowin6 (MITI Non-Linear Model):   0.0270
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0617
 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):  1.22E-008 Pa (9.18E-011 mm Hg)
  Log Koa (Koawin est  ): 18.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  245 
       Octanol/air (Koa) model:  1.02E+006 
   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 =  73.1166 E-12 cm3/molecule-sec
      Half-Life =     0.146 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.755 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  450.4
      Log Koc:  2.654 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.330E+000  L/mol-sec
  Kb Half-Life at pH 8:       6.034  days   
  Kb Half-Life at pH 7:      60.337  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.389 (BCF = 24.51)
       log Kow used: 2.71 (estimated)

 Volatilization from Water:
    Henry LC:  3.01E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.974E+014  hours   (1.656E+013 days)
    Half-Life from Model Lake : 4.336E+015  hours   (1.806E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               3.86  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.75  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       4.07e-007       3.43         1000       
   Water     14.3            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  0.176           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

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