ChemSpider 2D Image | 2-[(Diphenylmethyl)sulfanyl]pyrimidine | C17H14N2S

2-[(Diphenylmethyl)sulfanyl]pyrimidine

  • Molecular FormulaC17H14N2S
  • Average mass278.371 Da
  • Monoisotopic mass278.087769 Da
  • ChemSpider ID770367

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

2-[(Diphenylmethyl)sulfanyl]pyrimidin [German] [ACD/IUPAC Name]
2-[(Diphenylmethyl)sulfanyl]pyrimidine [ACD/IUPAC Name]
2-[(Diphénylméthyl)sulfanyl]pyrimidine [French] [ACD/IUPAC Name]
Pyrimidine, 2-[(diphenylmethyl)thio]- [ACD/Index Name]
2-(diphenylmethylthio)pyrimidine
2-[(diphenylmethyl)thio]pyrimidine
2-benzhydrylsulfanylpyrimidine
2-Benzhydrylsulfanyl-pyrimidine
50278-32-5 [RN]
AC1LH5AC
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00452887 [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: 430.7±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 66.0±3.0 kJ/mol
    Flash Point: 214.3±25.7 °C
    Index of Refraction: 1.666
    Molar Refractivity: 84.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.35
    ACD/BCF (pH 5.5): 1188.65
    ACD/KOC (pH 5.5): 5529.97
    ACD/LogD (pH 7.4): 4.35
    ACD/BCF (pH 7.4): 1188.66
    ACD/KOC (pH 7.4): 5529.99
    Polar Surface Area: 51 Å2
    Polarizability: 33.5±0.5 10-24cm3
    Surface Tension: 60.3±5.0 dyne/cm
    Molar Volume: 227.1±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.29E-007  (Modified Grain method)
    Subcooled liquid VP: 6.82E-006 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):  2.726
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.7956 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.421E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -6.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.474
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8712
   Biowin2 (Non-Linear Model)     :   0.9343
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4559  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0189
   Biowin6 (MITI Non-Linear Model):   0.0244
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0649
 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):  0.000909 Pa (6.82E-006 mm Hg)
  Log Koa (Koawin est  ): 10.474
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0033 
       Octanol/air (Koa) model:  0.00731 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.209 
       Octanol/air (Koa) model:  0.369 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.8667 E-12 cm3/molecule-sec
      Half-Life =     0.414 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.962 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.158 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.705E+004
      Log Koc:  4.940 

 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 = 2.707 (BCF = 509.3)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.523E+004  hours   (1884 days)
    Half-Life from Model Lake : 4.935E+005  hours   (2.056E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              51.76  percent
    Total biodegradation:        0.49  percent
    Total sludge adsorption:    51.27  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       0.111           9.92         1000       
   Water     11.9            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  7.43            8.1e+003     0          
     Persistence Time: 1.62e+003 hr

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