ChemSpider 2D Image | 4,5,6-Trichloro-2-ethylpyrimidine | C6H5Cl3N2

4,5,6-Trichloro-2-ethylpyrimidine

  • Molecular FormulaC6H5Cl3N2
  • Average mass211.476 Da
  • Monoisotopic mass209.951828 Da
  • ChemSpider ID218427

More details:

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

4,5,6-Trichlor-2-ethylpyrimidin [German] [ACD/IUPAC Name]
4,5,6-Trichloro-2-ethylpyrimidine [ACD/IUPAC Name]
4,5,6-Trichloro-2-éthylpyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 4,5,6-trichloro-2-ethyl- [ACD/Index Name]
1197-30-4 [RN]
140687-52-1 [RN]
7-Thiabicyclo[4.2.0]oct-8-ene, 7,7-dioxide [ACD/Index Name]
MFCD25956406
Pyrimidine,4,5,6-trichloro-2-ethyl-

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

NCI60_027870 [DBID]
NSC67798 [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: 267.2±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.5±3.0 kJ/mol
    Flash Point: 141.2±11.5 °C
    Index of Refraction: 1.559
    Molar Refractivity: 46.7±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.67
    ACD/LogD (pH 5.5): 2.97
    ACD/BCF (pH 5.5): 107.08
    ACD/KOC (pH 5.5): 987.38
    ACD/LogD (pH 7.4): 2.97
    ACD/BCF (pH 7.4): 107.08
    ACD/KOC (pH 7.4): 987.38
    Polar Surface Area: 26 Å2
    Polarizability: 18.5±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 144.6±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  74.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00516  (Modified Grain method)
    Subcooled liquid VP: 0.0151 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):  124.4
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  85.183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.92E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.154E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -0.548  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.458
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1543
   Biowin2 (Non-Linear Model)     :   0.0042
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0372  (months      )
   Biowin4 (Primary Survey Model) :   2.9781  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0462
   Biowin6 (MITI Non-Linear Model):   0.0128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5721
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 3.458
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  7.05E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  5.64E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.1839 E-12 cm3/molecule-sec
      Half-Life =     9.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   108.419 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  248.5
      Log Koc:  2.395 

 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 = 1.542 (BCF = 34.86)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.00692 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.607  hours
    Half-Life from Model Lake :      139.5  hours   (5.811 days)

 Removal In Wastewater Treatment:
    Total removal:              73.71  percent
    Total biodegradation:        0.05  percent
    Total sludge adsorption:     2.86  percent
    Total to Air:               70.79  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       26.4            217          1000       
   Water     35.4            1.44e+003    1000       
   Soil      37.5            2.88e+003    1000       
   Sediment  0.719           1.3e+004     0          
     Persistence Time: 244 hr

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