ChemSpider 2D Image | 5-Chloropyrimidine-4,6-diol | C4H3ClN2O2

5-Chloropyrimidine-4,6-diol

  • Molecular FormulaC4H3ClN2O2
  • Average mass146.532 Da
  • Monoisotopic mass145.988312 Da
  • ChemSpider ID64108

More details:

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

1193-56-2 [RN]
214-774-4 [EINECS]
4(1H)-Pyrimidinone, 5-chloro-6-hydroxy- [ACD/Index Name]
4(3H)-Pyrimidinone, 5-chloro-6-hydroxy-
5-Chlor-6-hydroxy-4(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Chloro-6-hydroxy-4(1H)-pyrimidinone [ACD/IUPAC Name]
5-Chloro-6-hydroxy-4(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5-Chloro-6-hydroxy-4(3H)-pyrimidinone [ACD/IUPAC Name]
5-chloro-6-hydroxypyrimidin-4(1h)-one
5-Chloropyrimidine-4,6-diol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC 42601 [DBID]
NSC158360 [DBID]
NSC42601 [DBID]

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

    Density: 1.8±0.1 g/cm3
    Boiling Point: 213.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 52.3±6.0 kJ/mol
    Flash Point: 82.8±30.1 °C
    Index of Refraction: 1.682
    Molar Refractivity: 30.8±0.5 cm3
    #H bond acceptors: 4
    #H bond donors: 2
    #Freely Rotating Bonds: 0
    #Rule of 5 Violations: 0
    ACD/LogP: -1.42
    ACD/LogD (pH 5.5): -1.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.57
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 62 Å2
    Polarizability: 12.2±0.5 10-24cm3
    Surface Tension: 67.7±7.0 dyne/cm
    Molar Volume: 81.5±7.0 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) =  -1.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  418.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  164.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.88E-009  (Modified Grain method)
    Subcooled liquid VP: 5.11E-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):  3.071e+004
       log Kow used: -1.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9095e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.180E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.06  (KowWin est)
  Log Kaw used:  -11.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.235
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9353
   Biowin2 (Non-Linear Model)     :   0.9471
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8079  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8706  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5775
   Biowin6 (MITI Non-Linear Model):   0.3582
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4258
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  6.81E-006 Pa (5.11E-008 mm Hg)
  Log Koa (Koawin est  ): 10.235
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.44 
       Octanol/air (Koa) model:  0.00422 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.941 
       Mackay model           :  0.972 
       Octanol/air (Koa) model:  0.252 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  18.4450 E-12 cm3/molecule-sec
      Half-Life =     0.580 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.959 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.300300 E-17 cm3/molecule-sec
      Half-Life =     3.816 Days (at 7E11 mol/cm3)
      Half-Life =     91.588 Hrs
   Fraction sorbed to airborne particulates (phi): 0.957 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.268
      Log Koc:  0.103 

 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: -1.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.716E+009  hours   (2.381E+008 days)
    Half-Life from Model Lake : 6.235E+010  hours   (2.598E+009 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       6.14e-005       12.1         1000       
   Water     39              360          1000       
   Soil      61              720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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