ChemSpider 2D Image | 2-(2-Chlorophenoxy)-N-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide | C12H10ClN3O4

2-(2-Chlorophenoxy)-N-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide

  • Molecular FormulaC12H10ClN3O4
  • Average mass295.678 Da
  • Monoisotopic mass295.035980 Da
  • ChemSpider ID647112

More details:

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

2-(2-Chlorophenoxy)-N-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamide [ACD/IUPAC Name]
2-(2-Chlorophénoxy)-N-(2,4-dioxo-1,2,3,4-tétrahydro-5-pyrimidinyl)acétamide [French] [ACD/IUPAC Name]
2-(2-chlorophenoxy)-N-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamide
2-(2-Chlorphenoxy)-N-(2,4-dioxo-1,2,3,4-tetrahydro-5-pyrimidinyl)acetamid [German] [ACD/IUPAC Name]
Acetamide, 2-(2-chlorophenoxy)-N-(1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinyl)- [ACD/Index Name]
2-(2-chlorophenoxy)-N-(2,4-dihydroxypyrimidin-5-yl)acetamide
2-(2-Chloro-phenoxy)-N-(2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl)-acetamide
2-(2-chlorophenoxy)-N-(2,4-dioxo-1H-pyrimidin-5-yl)acetamide
351424-22-1 [RN]
N-(2,4-dioxo(1,3-dihydropyrimidin-5-yl))-2-(2-chlorophenoxy)acetamide

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

BAS 01520046 [DBID]
BIM-0003687.P001 [DBID]
CBMicro_003703 [DBID]
ZINC00176925 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.640
    Molar Refractivity: 70.0±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 3
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.06
    ACD/LogD (pH 5.5): 0.65
    ACD/BCF (pH 5.5): 1.85
    ACD/KOC (pH 5.5): 53.89
    ACD/LogD (pH 7.4): 0.46
    ACD/BCF (pH 7.4): 1.19
    ACD/KOC (pH 7.4): 34.73
    Polar Surface Area: 97 Å2
    Polarizability: 27.8±0.5 10-24cm3
    Surface Tension: 66.9±5.0 dyne/cm
    Molar Volume: 194.5±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  600.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  259.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.95E-013  (Modified Grain method)
    Subcooled liquid VP: 7.14E-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):  2786
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2149.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.74E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.723E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -14.951  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.731
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7664
   Biowin2 (Non-Linear Model)     :   0.8499
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2268  (months      )
   Biowin4 (Primary Survey Model) :   3.5383  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2490
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3853
 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):  9.52E-009 Pa (7.14E-011 mm Hg)
  Log Koa (Koawin est  ): 15.731
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  315 
       Octanol/air (Koa) model:  1.32E+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 =  29.0010 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.426 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    :  157.5
      Log Koc:  2.197 

 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: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  2.74E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.674E+013  hours   (1.531E+012 days)
    Half-Life from Model Lake : 4.008E+014  hours   (1.67E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       6.65e-006       8.38         1000       
   Water     45.5            1.44e+003    1000       
   Soil      54.4            2.88e+003    1000       
   Sediment  0.0938          1.3e+004     0          
     Persistence Time: 1.24e+003 hr

    Click to predict properties on the Chemicalize site


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