ChemSpider 2D Image | 4-(4-chlorophenyl)pyrimidine-2-thiol | C10H7ClN2S

4-(4-chlorophenyl)pyrimidine-2-thiol

  • Molecular FormulaC10H7ClN2S
  • Average mass222.694 Da
  • Monoisotopic mass222.001846 Da
  • ChemSpider ID2017491

More details:

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

175203-08-4 [RN]
2-Pyrimidinethiol, 4-(4-chlorophenyl)- [ACD/Index Name]
4-(4-chlorophenyl)-1,2-dihydropyrimidine-2-thione
4-(4-chlorophenyl)-1H-pyrimidine-2-thione
4-(4-Chlorophenyl)-2(1H)-pyrimidinethione [ACD/IUPAC Name]
4-(4-Chlorophényl)-2(1H)-pyrimidinethione [French] [ACD/IUPAC Name]
4-(4-chlorophenyl)pyrimidine-2-thiol
4-(4-CHLORO-PHENYL)-PYRIMIDINE-2-THIOL
4-(4-Chlorphenyl)-2(1H)-pyrimidinthion [German] [ACD/IUPAC Name]
MFCD00174262 [MDL number]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

Maybridge1_004888 [DBID]
ZINC00149745 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 403.4±37.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 62.9±3.0 kJ/mol
    Flash Point: 197.8±26.5 °C
    Index of Refraction: 1.645
    Molar Refractivity: 60.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.22
    ACD/LogD (pH 5.5): 1.58
    ACD/BCF (pH 5.5): 6.11
    ACD/KOC (pH 5.5): 77.47
    ACD/LogD (pH 7.4): 0.45
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.80
    Polar Surface Area: 65 Å2
    Polarizability: 23.8±0.5 10-24cm3
    Surface Tension: 56.0±3.0 dyne/cm
    Molar Volume: 165.7±3.0 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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  145.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-006  (Modified Grain method)
    Subcooled liquid VP: 1.95E-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):  30.39
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.2115 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.71E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.128E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -3.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.122
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6693
   Biowin2 (Non-Linear Model)     :   0.6277
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5665  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2339
   Biowin6 (MITI Non-Linear Model):   0.0543
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5499
 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):  0.0026 Pa (1.95E-005 mm Hg)
  Log Koa (Koawin est  ): 7.122
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00115 
       Octanol/air (Koa) model:  3.25E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.04 
       Mackay model           :  0.0845 
       Octanol/air (Koa) model:  0.00026 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.3696 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.084 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0623 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  977.9
      Log Koc:  2.990 

 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 = 2.041 (BCF = 109.8)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  6.71E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      131.7  hours   (5.489 days)
    Half-Life from Model Lake :       1562  hours   (65.09 days)

 Removal In Wastewater Treatment:
    Total removal:              14.77  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    14.25  percent
    Total to Air:                0.33  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0491          1.04         1000       
   Water     17.6            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  1.47            8.1e+003     0          
     Persistence Time: 1.05e+003 hr

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