ChemSpider 2D Image | 4,6-Dichloro-5-methylpyrimidine | C5H4Cl2N2

4,6-Dichloro-5-methylpyrimidine

  • Molecular FormulaC5H4Cl2N2
  • Average mass163.005 Da
  • Monoisotopic mass161.975159 Da
  • ChemSpider ID715411

More details:

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

4,6-Dichlor-5-methylpyrimidin [German] [ACD/IUPAC Name]
4,6-Dichloro-5-methylpyrimidine [ACD/IUPAC Name]
4,6-Dichloro-5-methyl-pyrimidine
4,6-Dichloro-5-méthylpyrimidine [French] [ACD/IUPAC Name]
4316-97-6 [RN]
Pyrimidine, 4,6-dichloro-5-methyl- [ACD/Index Name]
[4316-97-6] [RN]
4,6-Dichloro-5-methyl-1,3-diazine
4,6-dichloro-5-methylpyrimidin
4,6-Dichloro-5-Methylpyrimidine (en)
More...

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

MFCD01646112 [DBID]
595446_ALDRICH [DBID]
AI-942/25034029 [DBID]
CCRIS 4693 [DBID]
ZINC00334079 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 235.4±35.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.3±3.0 kJ/mol
Flash Point: 118.8±11.5 °C
Index of Refraction: 1.551
Molar Refractivity: 37.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.75
ACD/LogD (pH 5.5): 1.50
ACD/BCF (pH 5.5): 8.08
ACD/KOC (pH 5.5): 155.26
ACD/LogD (pH 7.4): 1.50
ACD/BCF (pH 7.4): 8.08
ACD/KOC (pH 7.4): 155.26
Polar Surface Area: 26 Å2
Polarizability: 14.7±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 116.1±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) =  1.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  213.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.122  (Modified Grain method)
    Subcooled liquid VP: 0.167 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):  2016
       log Kow used: 1.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1112.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.04E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.298E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.78  (KowWin est)
  Log Kaw used:  -0.541  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3598
   Biowin2 (Non-Linear Model)     :   0.0595
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2133  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2892
   Biowin6 (MITI Non-Linear Model):   0.1006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4357
 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):  22.3 Pa (0.167 mm Hg)
  Log Koa (Koawin est  ): 2.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.35E-007 
       Octanol/air (Koa) model:  5.14E-011 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.87E-006 
       Mackay model           :  1.08E-005 
       Octanol/air (Koa) model:  4.11E-009 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.1872 E-12 cm3/molecule-sec
      Half-Life =    57.141 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.82E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  79.4
      Log Koc:  1.900 

 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 = 0.668 (BCF = 4.655)
       log Kow used: 1.78 (estimated)

 Volatilization from Water:
    Henry LC:  0.00704 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.409  hours
    Half-Life from Model Lake :      122.4  hours   (5.101 days)

 Removal In Wastewater Treatment:
    Total removal:              73.62  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     0.82  percent
    Total to Air:               72.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       47              1.37e+003    1000       
   Water     46.6            900          1000       
   Soil      6.27            1.8e+003     1000       
   Sediment  0.144           8.1e+003     0          
     Persistence Time: 173 hr

Click to predict properties on the Chemicalize site


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