ChemSpider 2D Image | Methyl (4-amino-3-benzyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl)acetate | C14H15N3O4

Methyl (4-amino-3-benzyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl)acetate

  • Molecular FormulaC14H15N3O4
  • Average mass289.287 Da
  • Monoisotopic mass289.106262 Da
  • ChemSpider ID1787060

More details:

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

(4-Amino-3-benzyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl)acétate de méthyle [French] [ACD/IUPAC Name]
(4-Amino-3-benzyl-2,6-dioxo-3,6-dihydro-2H-pyrimidin-1-yl)-acetic acid methyl ester
1(2H)-Pyrimidineacetic acid, 4-amino-3,6-dihydro-2,6-dioxo-3-(phenylmethyl)-, methyl ester [ACD/Index Name]
Methyl (4-amino-3-benzyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl)acetate [ACD/IUPAC Name]
Methyl-(4-amino-3-benzyl-2,6-dioxo-3,6-dihydro-1(2H)-pyrimidinyl)acetat [German] [ACD/IUPAC Name]
565166-69-0 [RN]
methyl 2-(4-amino-3-benzyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-1-yl)acetate
MFCD03966907 [MDL number]

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

ZINC03276902 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 442.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.0±3.0 kJ/mol
Flash Point: 221.5±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 73.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.80
ACD/KOC (pH 5.5): 49.18
ACD/LogD (pH 7.4): 0.78
ACD/BCF (pH 7.4): 2.32
ACD/KOC (pH 7.4): 63.51
Polar Surface Area: 93 Å2
Polarizability: 29.3±0.5 10-24cm3
Surface Tension: 58.0±3.0 dyne/cm
Molar Volume: 216.3±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) =  0.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  488.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  207.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.32E-010  (Modified Grain method)
    Subcooled liquid VP: 5.39E-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):  5417
       log Kow used: 0.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1836.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.441E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.49  (KowWin est)
  Log Kaw used:  -11.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.841
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0659
   Biowin2 (Non-Linear Model)     :   0.9972
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7465  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7075  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2699
   Biowin6 (MITI Non-Linear Model):   0.0623
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7918
 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):  7.19E-006 Pa (5.39E-008 mm Hg)
  Log Koa (Koawin est  ): 11.841
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.417 
       Octanol/air (Koa) model:  0.17 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.938 
       Mackay model           :  0.971 
       Octanol/air (Koa) model:  0.932 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0286 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.915 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): 0.954 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  219.6
      Log Koc:  2.342 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.079E-001  L/mol-sec
  Kb Half-Life at pH 8:      13.197  days   
  Kb Half-Life at pH 7:     131.972  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.49 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.136E+009  hours   (3.807E+008 days)
    Half-Life from Model Lake : 9.966E+010  hours   (4.153E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.49e-005       5.62         1000       
   Water     44.4            900          1000       
   Soil      55.5            1.8e+003     1000       
   Sediment  0.0879          8.1e+003     0          
     Persistence Time: 1e+003 hr

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