ChemSpider 2D Image | 4-CHLORO-2-ETHYLTHIO-6-METHYLPYRIMIDINE | C7H9ClN2S

4-CHLORO-2-ETHYLTHIO-6-METHYLPYRIMIDINE

  • Molecular FormulaC7H9ClN2S
  • Average mass188.678 Da
  • Monoisotopic mass188.017502 Da
  • ChemSpider ID259818

More details:

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

22727-18-0 [RN]
4-Chlor-2-(ethylsulfanyl)-6-methylpyrimidin [German] [ACD/IUPAC Name]
4-Chloro-2-(ethylsulfanyl)-6-methylpyrimidine [ACD/IUPAC Name]
4-Chloro-2-(éthylsulfanyl)-6-méthylpyrimidine [French] [ACD/IUPAC Name]
4-CHLORO-2-ETHYLTHIO-6-METHYLPYRIMIDINE
Pyrimidine, 4-chloro-2-(ethylthio)-6-methyl- [ACD/Index Name]
2-??thylmercapto-4-methyl-6-chlorpyrimidin
2283-82-1 [RN]
4-Chloro-2-(ethylthio)-6-methylpyrimidine
4-chloro-2-ethylsulfanyl-6-methylpyrimidine
More...

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

MFCD00023245 [DBID]
NSC163135 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 279.5±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 49.7±3.0 kJ/mol
Flash Point: 122.8±21.8 °C
Index of Refraction: 1.569
Molar Refractivity: 49.1±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.42
ACD/BCF (pH 5.5): 40.47
ACD/KOC (pH 5.5): 492.03
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.47
ACD/KOC (pH 7.4): 492.04
Polar Surface Area: 51 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 149.9±5.0 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) =  2.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  271.68  (Adapted Stein & Brown method)
    Melting Pt (deg C):  72.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0031  (Modified Grain method)
    Subcooled liquid VP: 0.00866 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):  217
       log Kow used: 2.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  723.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.27E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.547E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.77  (KowWin est)
  Log Kaw used:  -2.032  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.802
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5300
   Biowin2 (Non-Linear Model)     :   0.2481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5008  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2565
   Biowin6 (MITI Non-Linear Model):   0.0941
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0870
 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):  1.15 Pa (0.00866 mm Hg)
  Log Koa (Koawin est  ): 4.802
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.6E-006 
       Octanol/air (Koa) model:  1.56E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.38E-005 
       Mackay model           :  0.000208 
       Octanol/air (Koa) model:  1.24E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3116 E-12 cm3/molecule-sec
      Half-Life =     1.037 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.447 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000151 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  271.5
      Log Koc:  2.434 

 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 = 1.429 (BCF = 26.88)
       log Kow used: 2.77 (estimated)

 Volatilization from Water:
    Henry LC:  0.000227 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.945  hours
    Half-Life from Model Lake :      169.1  hours   (7.047 days)

 Removal In Wastewater Treatment:
    Total removal:              13.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.79  percent
    Total to Air:                9.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.11            24.9         1000       
   Water     17.1            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 707 hr

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