ChemSpider 2D Image | 4-[(4-Chlorophenyl)thio]-2-phenyl-5-pyrimidinecarboxylic acid | C17H11ClN2O2S

4-[(4-Chlorophenyl)thio]-2-phenyl-5-pyrimidinecarboxylic acid

  • Molecular FormulaC17H11ClN2O2S
  • Average mass342.799 Da
  • Monoisotopic mass342.022980 Da
  • ChemSpider ID1216447

More details:

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

4-[(4-Chlorophenyl)sulfanyl]-2-phenyl-5-pyrimidinecarboxylic acid [ACD/IUPAC Name]
4-[(4-Chlorophenyl)thio]-2-phenyl-5-pyrimidinecarboxylic acid
4-[(4-Chlorphenyl)sulfanyl]-2-phenyl-5-pyrimidincarbonsäure [German] [ACD/IUPAC Name]
477854-49-2 [RN]
5-Pyrimidinecarboxylic acid, 4-[(4-chlorophenyl)thio]-2-phenyl- [ACD/Index Name]
Acide 4-[(4-chlorophényl)sulfanyl]-2-phényl-5-pyrimidinecarboxylique [French] [ACD/IUPAC Name]
4-[(4-chlorophenyl)sulfanyl]-2-phenylpyrimidine-5-carboxylic acid
4-[(4-chlorophenyl)thio]-2-phenyl-pyrimidine-5-carboxylic acid
MFCD02083170 [MDL number]

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

MLS000331353 [DBID]
SMR000168745 [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: 448.4±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 225.0±28.7 °C
    Index of Refraction: 1.717
    Molar Refractivity: 90.9±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.26
    ACD/LogD (pH 5.5): 2.02
    ACD/BCF (pH 5.5): 3.94
    ACD/KOC (pH 5.5): 13.39
    ACD/LogD (pH 7.4): 1.84
    ACD/BCF (pH 7.4): 2.57
    ACD/KOC (pH 7.4): 8.73
    Polar Surface Area: 88 Å2
    Polarizability: 36.0±0.5 10-24cm3
    Surface Tension: 80.2±5.0 dyne/cm
    Molar Volume: 230.8±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) =  4.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-010  (Modified Grain method)
    Subcooled liquid VP: 1.2E-008 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):  1.825
       log Kow used: 4.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39707 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 :   7.57E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.496E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.19  (KowWin est)
  Log Kaw used:  -10.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.699
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7069
   Biowin2 (Non-Linear Model)     :   0.5859
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3449  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2005  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1576
   Biowin6 (MITI Non-Linear Model):   0.0190
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0367
 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):  1.6E-006 Pa (1.2E-008 mm Hg)
  Log Koa (Koawin est  ): 14.699
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.87 
       Octanol/air (Koa) model:  123 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.985 
       Mackay model           :  0.993 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.6052 E-12 cm3/molecule-sec
      Half-Life =     1.406 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.877 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.989 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6695
      Log Koc:  3.826 

 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: 4.19 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.432E+009  hours   (5.967E+007 days)
    Half-Life from Model Lake : 1.562E+010  hours   (6.509E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.41  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    39.02  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       0.000581        33.7         1000       
   Water     10.7            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.92e+003 hr

    Click to predict properties on the Chemicalize site


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