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Search term: MF = 'C_{7}H_{7}ClN_{2}O_{2}S'
ChemSpider 2D Image | Methyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylate | C7H7ClN2O2S

Methyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylate

  • Molecular FormulaC7H7ClN2O2S
  • Average mass218.661 Da
  • Monoisotopic mass217.991669 Da
  • ChemSpider ID5482567

More details:

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

38275-39-7 [RN]
4-Chloro-2-(méthylsulfanyl)-5-pyrimidinecarboxylate de méthyle [French] [ACD/IUPAC Name]
5-Pyrimidinecarboxylic acid, 4-chloro-2-(methylthio)-, methyl ester [ACD/Index Name]
Methyl 4-chloro-2-(methylsulfanyl)-5-pyrimidinecarboxylate [ACD/IUPAC Name]
Methyl 4-chloro-2-(methylsulfanyl)pyrimidine-5-carboxylate
Methyl 4-chloro-2-(methylthio)pyrimidine-5-carboxylate
Methyl-4-chlor-2-(methylsulfanyl)-5-pyrimidincarboxylat [German] [ACD/IUPAC Name]
2223-96-3 [RN]
4-?-2-???-5-??????
4-Chloro-2-(methylthio)-5-pyrimidinecarboxylic acid methyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04228196 [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: 322.9±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.5±3.0 kJ/mol
    Flash Point: 149.1±22.3 °C
    Index of Refraction: 1.579
    Molar Refractivity: 50.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.02
    ACD/LogD (pH 5.5): 1.68
    ACD/BCF (pH 5.5): 11.23
    ACD/KOC (pH 5.5): 196.58
    ACD/LogD (pH 7.4): 1.68
    ACD/BCF (pH 7.4): 11.23
    ACD/KOC (pH 7.4): 196.58
    Polar Surface Area: 77 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 60.8±5.0 dyne/cm
    Molar Volume: 153.3±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) =  1.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  98.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000274  (Modified Grain method)
    Subcooled liquid VP: 0.0014 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):  1621
       log Kow used: 1.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14489 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.97E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.863E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.56  (KowWin est)
  Log Kaw used:  -4.390  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.950
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6352
   Biowin2 (Non-Linear Model)     :   0.8774
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6496  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5959  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4206
   Biowin6 (MITI Non-Linear Model):   0.1977
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3511
 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):  0.187 Pa (0.0014 mm Hg)
  Log Koa (Koawin est  ): 5.950
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.61E-005 
       Octanol/air (Koa) model:  2.19E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00058 
       Mackay model           :  0.00128 
       Octanol/air (Koa) model:  1.75E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2875 E-12 cm3/molecule-sec
      Half-Life =     8.307 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    99.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000932 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  43.48
      Log Koc:  1.638 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.503 (BCF = 3.183)
       log Kow used: 1.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.97E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      869.9  hours   (36.24 days)
    Half-Life from Model Lake :       9614  hours   (400.6 days)

 Removal In Wastewater Treatment:
    Total removal:               2.05  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.90  percent
    Total to Air:                0.06  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.87            199          1000       
   Water     37.9            900          1000       
   Soil      59.1            1.8e+003     1000       
   Sediment  0.0992          8.1e+003     0          
     Persistence Time: 778 hr

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