ChemSpider 2D Image | N-((2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)METHYL)ACETAMIDE | C7H9N3O3

N-((2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)METHYL)ACETAMIDE

  • Molecular FormulaC7H9N3O3
  • Average mass183.165 Da
  • Monoisotopic mass183.064392 Da
  • ChemSpider ID10538977

More details:

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

31777-62-5 [RN]
Acetamide, N-[(1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinyl)methyl]- [ACD/Index Name]
N-((2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)METHYL)ACETAMIDE
N-[(2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl]acetamid [German] [ACD/IUPAC Name]
N-[(2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidinyl)methyl]acetamide [ACD/IUPAC Name]
N-[(2,6-Dioxo-1,2,3,6-tétrahydro-4-pyrimidinyl)méthyl]acétamide [French] [ACD/IUPAC Name]
1-(4-hydroxy-1-piperidyl)ethanone;1-(4-Hydroxypiperidin-1-yl)ethanone
1-Acetyl-4-hydroxy-piperidine
MFCD20728071
n-((1,2,3,6-tetrahydro-2,6-dioxopyrimidin-4-yl)methyl)acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.508
    Molar Refractivity: 42.6±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: -1.41
    ACD/LogD (pH 5.5): -1.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 6.42
    ACD/LogD (pH 7.4): -1.09
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.79
    Polar Surface Area: 87 Å2
    Polarizability: 16.9±0.5 10-24cm3
    Surface Tension: 42.6±3.0 dyne/cm
    Molar Volume: 142.8±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) =  -1.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  497.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.38E-010  (Modified Grain method)
    Subcooled liquid VP: 3.22E-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):  9.863e+004
       log Kow used: -1.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2835e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.53E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.259E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.85  (KowWin est)
  Log Kaw used:  -14.732  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8705
   Biowin2 (Non-Linear Model)     :   0.9569
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7402  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7889  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3499
   Biowin6 (MITI Non-Linear Model):   0.1980
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1411
 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):  4.29E-006 Pa (3.22E-008 mm Hg)
  Log Koa (Koawin est  ): 12.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.699 
       Octanol/air (Koa) model:  1.87 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.962 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.6804 E-12 cm3/molecule-sec
      Half-Life =     0.360 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.324 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): 0.972 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: -1.85 (estimated)

 Volatilization from Water:
    Henry LC:  4.53E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.749E+013  hours   (7.288E+011 days)
    Half-Life from Model Lake : 1.908E+014  hours   (7.951E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.49e-008       6.37         1000       
   Water     46.5            900          1000       
   Soil      53.5            1.8e+003     1000       
   Sediment  0.0891          8.1e+003     0          
     Persistence Time: 973 hr

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