Found 303 results

Search term: MF = 'C_{7}H_{7}ClN_{2}O_{2}S'
ChemSpider 2D Image | 6-Chloro-5-methyl-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid | C7H7ClN2O2S

6-Chloro-5-methyl-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid

  • Molecular FormulaC7H7ClN2O2S
  • Average mass218.661 Da
  • Monoisotopic mass217.991669 Da
  • ChemSpider ID213833

More details:

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

4-Pyrimidinecarboxylic acid, 6-chloro-5-methyl-2-(methylthio)- [ACD/Index Name]
6-Chlor-5-methyl-2-(methylsulfanyl)-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
6-Chloro-5-methyl-2-(methylsulfanyl)-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
Acide 6-chloro-5-méthyl-2-(méthylsulfanyl)-4-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
4-PYRIMIDINECARBOXYLICACID, 6-CHLORO-5-METHYL-2-(METHYLTHIO)-
6623-83-2 [RN]
6-chloro-5-methyl-2-(methylsulfanyl)pyrimidine-4-carboxylic acid
6-Chloro-5-methyl-2-(methylthio)pyrimidine-4-carboxylic acid
6-chloro-5-methyl-2-methylsulfanylpyrimidine-4-carboxylic acid
74129-15-0 [RN]
More...

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

NSC55454 [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: 389.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.4±3.0 kJ/mol
Flash Point: 189.6±26.5 °C
Index of Refraction: 1.621
Molar Refractivity: 50.7±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.49
ACD/LogD (pH 5.5): -0.41
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 74.2±5.0 dyne/cm
Molar Volume: 144.1±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  354.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.88E-006  (Modified Grain method)
    Subcooled liquid VP: 0.000101 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):  989.6
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9320 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.44E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.000E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -6.852  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.662
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6926
   Biowin2 (Non-Linear Model)     :   0.7084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5224  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4866
   Biowin6 (MITI Non-Linear Model):   0.2254
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2480
 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):  0.0135 Pa (0.000101 mm Hg)
  Log Koa (Koawin est  ): 8.662
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000223 
       Octanol/air (Koa) model:  0.000113 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00798 
       Mackay model           :  0.0175 
       Octanol/air (Koa) model:  0.00894 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0656 E-12 cm3/molecule-sec
      Half-Life =     5.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    62.137 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  13.44
      Log Koc:  1.128 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  3.44E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.517E+005  hours   (1.049E+004 days)
    Half-Life from Model Lake : 2.746E+006  hours   (1.144E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0354          124          1000       
   Water     26.8            900          1000       
   Soil      73.1            1.8e+003     1000       
   Sediment  0.0848          8.1e+003     0          
     Persistence Time: 1.31e+003 hr

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