ChemSpider 2D Image | 5-Chloro-2-(isopropylsulfanyl)-4-pyrimidinecarboxylic acid | C8H9ClN2O2S

5-Chloro-2-(isopropylsulfanyl)-4-pyrimidinecarboxylic acid

  • Molecular FormulaC8H9ClN2O2S
  • Average mass232.687 Da
  • Monoisotopic mass232.007324 Da
  • ChemSpider ID12247443

More details:






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

4-Pyrimidinecarboxylic acid, 5-chloro-2-[(1-methylethyl)thio]- [ACD/Index Name]
5-Chlor-2-(isopropylsulfanyl)-4-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
5-Chloro-2-(isopropylsulfanyl)-4-pyrimidinecarboxylic acid [ACD/IUPAC Name]
5-Chloro-2-(isopropylsulfanyl)pyrimidine-4-carboxylic acid
Acide 5-chloro-2-(isopropylsulfanyl)-4-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
5-chloro-2-(isopropylthio)pyrimidine-4-carboxylic acid
5-chloro-2-(methylethylthio)pyrimidine-4-carboxylic acid
5-chloro-2-(propan-2-ylsulfanyl)pyrimidine-4-carboxylic acid
5-Chloro-2-isopropylsulfanyl-pyrimidine-4-carboxylic acid
5-chloro-2-propan-2-ylsulfanylpyrimidine-4-carboxylic acid
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 389.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 67.3±3.0 kJ/mol
Flash Point: 189.1±22.3 °C
Index of Refraction: 1.601
Molar Refractivity: 55.3±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.07
ACD/LogD (pH 5.5): -0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 21.9±0.5 10-24cm3
Surface Tension: 67.3±5.0 dyne/cm
Molar Volume: 161.6±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-006  (Modified Grain method)
    Subcooled liquid VP: 7.81E-005 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):  409
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16446 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 :   8.70E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.117E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -8.449  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.619
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6312
   Biowin2 (Non-Linear Model)     :   0.5278
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5662  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3614
   Biowin6 (MITI Non-Linear Model):   0.1294
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2790
 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):  0.0104 Pa (7.81E-005 mm Hg)
  Log Koa (Koawin est  ): 10.619
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000288 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0103 
       Mackay model           :  0.0225 
       Octanol/air (Koa) model:  0.45 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.0234 E-12 cm3/molecule-sec
      Half-Life =     0.668 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.010 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0164 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.17
      Log Koc:  1.365 

 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: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.7E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.027E+007  hours   (4.277E+005 days)
    Half-Life from Model Lake :  1.12E+008  hours   (4.666E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.000797        16           1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.5e+003 hr




                    

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