ChemSpider 2D Image | 4-P-TOLYL-PYRIMIDINE-2-THIOL | C11H10N2S

4-P-TOLYL-PYRIMIDINE-2-THIOL

  • Molecular FormulaC11H10N2S
  • Average mass202.275 Da
  • Monoisotopic mass202.056473 Da
  • ChemSpider ID1230539

More details:

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

2(1H)-Pyrimidinethione, 6-(4-methylphenyl)- [ACD/Index Name]
4-(4-methylphenyl)-2-pyrimidinyl hydrosulfide
477859-71-5 [RN]
4-P-TOLYL-PYRIMIDINE-2-THIOL
6-(4-methylphenyl)-1,2-dihydropyrimidine-2-thione
6-(4-Methylphenyl)-2(1H)-pyrimidinethione [ACD/IUPAC Name]
6-(4-Méthylphényl)-2(1H)-pyrimidinethione [French] [ACD/IUPAC Name]
6-(4-Methylphenyl)-2(1H)-pyrimidinthion [German] [ACD/IUPAC Name]
MFCD01315005 [MDL number]
4-(4-methylphenyl)-2-pyrimidinylhydrosulfide
More...

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

MLS000326379 [DBID]
SMR000178964 [DBID]
ZINC04060339 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 345.4±52.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 162.7±30.7 °C
    Index of Refraction: 1.643
    Molar Refractivity: 61.4±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 2.17
    ACD/BCF (pH 5.5): 25.93
    ACD/KOC (pH 5.5): 353.01
    ACD/LogD (pH 7.4): 1.52
    ACD/BCF (pH 7.4): 5.78
    ACD/KOC (pH 7.4): 78.64
    Polar Surface Area: 56 Å2
    Polarizability: 24.3±0.5 10-24cm3
    Surface Tension: 41.2±7.0 dyne/cm
    Molar Volume: 169.9±7.0 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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  377.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  138.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.08E-006  (Modified Grain method)
    Subcooled liquid VP: 2.88E-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):  47.06
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.28189 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.00E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.176E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -3.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.848
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9161
   Biowin2 (Non-Linear Model)     :   0.9679
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6231  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6928  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3300
   Biowin6 (MITI Non-Linear Model):   0.1492
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5194
 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):  0.00384 Pa (2.88E-005 mm Hg)
  Log Koa (Koawin est  ): 6.848
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000781 
       Octanol/air (Koa) model:  1.73E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0274 
       Mackay model           :  0.0588 
       Octanol/air (Koa) model:  0.000138 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.0016 E-12 cm3/molecule-sec
      Half-Life =     0.088 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.052 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): 0.0431 (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 = 1.966 (BCF = 92.45)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  1E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      84.72  hours   (3.53 days)
    Half-Life from Model Lake :       1043  hours   (43.48 days)

 Removal In Wastewater Treatment:
    Total removal:              12.62  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.94  percent
    Total to Air:                0.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0499          1.03         1000       
   Water     17.6            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  1.16            8.1e+003     0          
     Persistence Time: 1.04e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement