ChemSpider 2D Image | N-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-(2-methoxyphenyl)acetamide | C13H13N3O4

N-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-(2-methoxyphenyl)acetamide

  • Molecular FormulaC13H13N3O4
  • Average mass275.260 Da
  • Monoisotopic mass275.090607 Da
  • ChemSpider ID688982

More details:

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

Benzeneacetamide, 2-methoxy-N-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)- [ACD/Index Name]
N-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-(2-methoxyphenyl)acetamid [German] [ACD/IUPAC Name]
N-(2,4-Dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)-2-(2-methoxyphenyl)acetamide [ACD/IUPAC Name]
N-(2,4-Dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)-2-(2-méthoxyphényl)acétamide [French] [ACD/IUPAC Name]
354121-09-8 [RN]
N-(2,4-dihydroxypyrimidin-5-yl)-2-(2-methoxyphenyl)acetamide
N-(2,4-Dihydroxy-pyrimidin-5-yl)-2-(2-methoxy-phenyl)-acetamide
N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-2-(2-methoxyphenyl)acetamide
N-(2,4-Dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-2-(2-methoxy-phenyl)-acetamide
N-(2,4-dioxo-1H-pyrimidin-5-yl)-2-(2-methoxyphenyl)acetamide

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

BAS 02982804 [DBID]
EU-0010659 [DBID]
MLS000553656 [DBID]
SMR000172174 [DBID]
ZINC00286279 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.618
    Molar Refractivity: 69.8±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 0.54
    ACD/LogD (pH 5.5): 0.31
    ACD/BCF (pH 5.5): 1.02
    ACD/KOC (pH 5.5): 35.07
    ACD/LogD (pH 7.4): 0.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 16.94
    Polar Surface Area: 97 Å2
    Polarizability: 27.7±0.5 10-24cm3
    Surface Tension: 61.1±5.0 dyne/cm
    Molar Volume: 199.3±5.0 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) =  0.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.28E-013  (Modified Grain method)
    Subcooled liquid VP: 1.09E-010 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):  564.7
       log Kow used: 0.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2936.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.76E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.104E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.20  (KowWin est)
  Log Kaw used:  -15.628  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.828
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0132
   Biowin2 (Non-Linear Model)     :   0.9902
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4037  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6646  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1989
   Biowin6 (MITI Non-Linear Model):   0.0569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2104
 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):  1.45E-008 Pa (1.09E-010 mm Hg)
  Log Koa (Koawin est  ): 15.828
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  206 
       Octanol/air (Koa) model:  1.65E+003 
   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 =  46.1782 E-12 cm3/molecule-sec
      Half-Life =     0.232 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.779 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    :  165
      Log Koc:  2.217 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 0.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.76E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.686E+014  hours   (7.027E+012 days)
    Half-Life from Model Lake :  1.84E+015  hours   (7.666E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       1.13e-006       5.37         1000       
   Water     45.4            900          1000       
   Soil      54.5            1.8e+003     1000       
   Sediment  0.0885          8.1e+003     0          
     Persistence Time: 987 hr

    Click to predict properties on the Chemicalize site


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