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Search term: 6299-25-8 (Found by approved synonym)
ChemSpider 2D Image | 4,6-Dichloro-2-methylthiopyrimidine | C5H4Cl2N2S

4,6-Dichloro-2-methylthiopyrimidine

  • Molecular FormulaC5H4Cl2N2S
  • Average mass195.070 Da
  • Monoisotopic mass193.947220 Da
  • ChemSpider ID72730

More details:

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

4,6-Dichlor-2-(methylsulfanyl)pyrimidin [German] [ACD/IUPAC Name]
4,6-Dichloro-2-(methylsulfanyl)pyrimidine [ACD/IUPAC Name]
4,6-Dichloro-2-(méthylsulfanyl)pyrimidine [French] [ACD/IUPAC Name]
4,6-Dichloro-2-(methylthio)pyrimidine
4,6-Dichloro-2-methylthiopyrimidine
6299-25-8 [RN]
MFCD00006086 [MDL number]
Pyrimidine, 4,6-dichloro-2- (methylthio)-
Pyrimidine, 4,6-dichloro-2-(methylthio)- [ACD/Index Name]
[6299-25-8] [RN]
More...

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

144533_ALDRICH [DBID]
35955_FLUKA [DBID]
CCRIS 4693 [DBID]
NSC44560 [DBID]
ZINC00119524 [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: 267.0±20.0 °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: 115.3±21.8 °C
Index of Refraction: 1.612
Molar Refractivity: 44.6±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.29
ACD/BCF (pH 5.5): 32.33
ACD/KOC (pH 5.5): 418.94
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.33
ACD/KOC (pH 7.4): 418.94
Polar Surface Area: 51 Å2
Polarizability: 17.7±0.5 10-24cm3
Surface Tension: 62.6±5.0 dyne/cm
Molar Volume: 128.5±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00442  (Modified Grain method)
    Subcooled liquid VP: 0.0121 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):  437.4
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  501.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.23E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.594E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -0.529  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.899
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2898
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3549  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1528
   Biowin6 (MITI Non-Linear Model):   0.0322
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1435
 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):  1.61 Pa (0.0121 mm Hg)
  Log Koa (Koawin est  ): 2.899
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.86E-006 
       Octanol/air (Koa) model:  1.95E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.72E-005 
       Mackay model           :  0.000149 
       Octanol/air (Koa) model:  1.56E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.7946 E-12 cm3/molecule-sec
      Half-Life =     5.960 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    71.522 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  147.2
      Log Koc:  2.168 

 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 = 1.126 (BCF = 13.37)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00723 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.538  hours
    Half-Life from Model Lake :      133.9  hours   (5.579 days)

 Removal In Wastewater Treatment:
    Total removal:              74.21  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.29  percent
    Total to Air:               72.88  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       34.2            143          1000       
   Water     48.2            900          1000       
   Soil      17.3            1.8e+003     1000       
   Sediment  0.315           8.1e+003     0          
     Persistence Time: 167 hr

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