ChemSpider 2D Image | 2-Methyl-N-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)benzamide | C13H13N3O3

2-Methyl-N-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)benzamide

  • Molecular FormulaC13H13N3O3
  • Average mass259.261 Da
  • Monoisotopic mass259.095703 Da
  • ChemSpider ID839583

More details:






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

2-Methyl-N-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)benzamid [German] [ACD/IUPAC Name]
2-Methyl-N-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)benzamide [ACD/IUPAC Name]
2-Méthyl-N-(6-méthyl-2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)benzamide [French] [ACD/IUPAC Name]
Benzamide, 2-methyl-N-(1,2,3,4-tetrahydro-6-methyl-2,4-dioxo-5-pyrimidinyl)- [ACD/Index Name]
2-Methyl-N-(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)benzamide
662155-86-4 [RN]
N-(2,4-dihydroxy-6-methylpyrimidin-5-yl)-2-methylbenzamide
N-(2,4-Dihydroxy-6-methyl-pyrimidin-5-yl)-2-methyl-benzamide

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

BAS 06507801 [DBID]
TimTec1_007412 [DBID]
ZINC04184242 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.621
Molar Refractivity: 67.9±0.4 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.64
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.77
ACD/KOC (pH 5.5): 52.32
ACD/LogD (pH 7.4): 0.61
ACD/BCF (pH 7.4): 1.68
ACD/KOC (pH 7.4): 49.76
Polar Surface Area: 87 Å2
Polarizability: 26.9±0.5 10-24cm3
Surface Tension: 58.2±5.0 dyne/cm
Molar Volume: 193.1±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) =  1.41

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.51E-013  (Modified Grain method)
    Subcooled liquid VP: 2.39E-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):  1325
       log Kow used: 1.41 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  808.37 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.13E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.191E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.41  (KowWin est)
  Log Kaw used:  -13.773  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8889
   Biowin2 (Non-Linear Model)     :   0.9306
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4972  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6106  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1422
   Biowin6 (MITI Non-Linear Model):   0.0368
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5649
 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):  3.19E-008 Pa (2.39E-010 mm Hg)
  Log Koa (Koawin est  ): 15.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  94.1 
       Octanol/air (Koa) model:  374 
   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 =  26.2722 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.885 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  140.3
      Log Koc:  2.147 

 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 = 0.382 (BCF = 2.41)
       log Kow used: 1.41 (estimated)

 Volatilization from Water:
    Henry LC:  4.13E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.283E+012  hours   (9.511E+010 days)
    Half-Life from Model Lake :  2.49E+013  hours   (1.038E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       3.05e-005       6.96         1000       
   Water     34.6            900          1000       
   Soil      65.3            1.8e+003     1000       
   Sediment  0.0834          8.1e+003     0          
     Persistence Time: 1.16e+003 hr




                    

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