ChemSpider 2D Image | MFCD00023219 | C5H3ClN2O4

MFCD00023219

  • Molecular FormulaC5H3ClN2O4
  • Average mass190.541 Da
  • Monoisotopic mass189.978134 Da
  • ChemSpider ID203435

More details:

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

36313-98-1 [RN]
4-Pyrimidinecarboxylic acid, 5-chloro-1,2,3,6-tetrahydro-2,6-dioxo- [ACD/Index Name]
5-Chlor-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
5-Chloro-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
5-CHLORO-2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDINE-4-CARBOXYLIC ACID
Acide 5-chloro-2,6-dioxo-1,2,3,6-tétrahydro-4-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
MFCD00023219
[36313-98-1] [RN]
41037-13-2 [RN]
5-Chloro-1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC31789 [DBID]

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

    Density: 2.0±0.1 g/cm3
    Boiling Point: 586.9±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 92.2±3.0 kJ/mol
    Flash Point: 308.8±32.9 °C
    Index of Refraction: 1.711
    Molar Refractivity: 38.0±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 3
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: -1.07
    ACD/LogD (pH 5.5): -4.41
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -4.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 104 Å2
    Polarizability: 15.1±0.5 10-24cm3
    Surface Tension: 122.7±3.0 dyne/cm
    Molar Volume: 97.2±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) =  0.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.27  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.27E-009  (Modified Grain method)
    Subcooled liquid VP: 2.08E-007 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):  2.321e+004
       log Kow used: 0.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23803 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Imides-acid
       Vinyl/Allyl Halides-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.532E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.38  (KowWin est)
  Log Kaw used:  -12.624  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.004
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6181
   Biowin2 (Non-Linear Model)     :   0.2877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9695  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8578  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3275
   Biowin6 (MITI Non-Linear Model):   0.0773
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.0082
 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):  2.77E-005 Pa (2.08E-007 mm Hg)
  Log Koa (Koawin est  ): 13.004
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.108 
       Octanol/air (Koa) model:  2.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.796 
       Mackay model           :  0.896 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2179 E-12 cm3/molecule-sec
      Half-Life =     2.536 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.431 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.025025 E-17 cm3/molecule-sec
      Half-Life =    45.794 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.846 (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: 0.38 (estimated)

 Volatilization from Water:
    Henry LC:  5.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.389E+011  hours   (5.786E+009 days)
    Half-Life from Model Lake : 1.515E+012  hours   (6.312E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       8.88e-007       57.7         1000       
   Water     37.8            360          1000       
   Soil      62.2            720          1000       
   Sediment  0.0706          3.24e+003    0          
     Persistence Time: 587 hr

    Click to predict properties on the Chemicalize site


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