ChemSpider 2D Image | 5-chloropyrimidin-2-ol | C4H3ClN2O

5-chloropyrimidin-2-ol

  • Molecular FormulaC4H3ClN2O
  • Average mass130.532 Da
  • Monoisotopic mass129.993393 Da
  • ChemSpider ID97627

More details:






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

2(1H)-Pyrimidinone, 5-chloro- [ACD/Index Name]
214290-50-3 [RN]
259-106-2 [EINECS]
5-Chlor-2(1H)-pyrimidinon [German] [ACD/IUPAC Name]
5-Chloro-2(1H)-pyrimidinone [ACD/IUPAC Name]
5-Chloro-2(1H)-pyrimidinone [French] [ACD/IUPAC Name]
5-Chloro-2-hydroxypyrimidine
5-Chloropyrimidin-2(1H)-one
5-chloropyrimidin-2-ol
5-chloropyrimidin-2-one
More...

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

CCRIS 4693 [DBID]
NY 3000 [DBID]
ZINC02504534 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Yellow Powder Novochemy [NC-05376]
    • Safety:

      20/21/22 Novochemy [NC-05376]
      20/21/36/37/39 Novochemy [NC-05376]
      GHS07; GHS09 Novochemy [NC-05376]
      H332; H403 Novochemy [NC-05376]
      IRRITANT Matrix Scientific 072246
      P332+P313; P305+P351+P338 Novochemy [NC-05376]
      R52/53 Novochemy [NC-05376]
      Warning Novochemy [NC-05376]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 345.2±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 162.6±25.7 °C
Index of Refraction: 1.593
Molar Refractivity: 29.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: -0.94
ACD/LogD (pH 5.5): 0.34
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 31.69
ACD/LogD (pH 7.4): 0.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 20.55
Polar Surface Area: 46 Å2
Polarizability: 11.6±0.5 10-24cm3
Surface Tension: 66.6±3.0 dyne/cm
Molar Volume: 86.3±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) =  -0.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  264.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00478  (Modified Grain method)
    Subcooled liquid VP: 0.0126 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):  6272
       log Kow used: -0.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.5918e+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 :   3.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.309E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.17  (KowWin est)
  Log Kaw used:  -4.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5740
   Biowin2 (Non-Linear Model)     :   0.3323
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7375  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5588  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3435
   Biowin6 (MITI Non-Linear Model):   0.1210
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7874
 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):  1.68 Pa (0.0126 mm Hg)
  Log Koa (Koawin est  ): 4.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.79E-006 
       Octanol/air (Koa) model:  1.21E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.45E-005 
       Mackay model           :  0.000143 
       Octanol/air (Koa) model:  9.66E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.8894 E-12 cm3/molecule-sec
      Half-Life =     0.770 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.241 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.162662 E-17 cm3/molecule-sec
      Half-Life =     7.045 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000104 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  326.1
      Log Koc:  2.513 

 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: -0.17 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1992  hours   (83 days)
    Half-Life from Model Lake : 2.183E+004  hours   (909.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            16.7         1000       
   Water     52.8            900          1000       
   Soil      46.1            1.8e+003     1000       
   Sediment  0.102           8.1e+003     0          
     Persistence Time: 609 hr




                    

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