ChemSpider 2D Image | 4-(Biphenyl-4-yl)pyrimidine-2-thiol | C16H12N2S

4-(Biphenyl-4-yl)pyrimidine-2-thiol

  • Molecular FormulaC16H12N2S
  • Average mass264.345 Da
  • Monoisotopic mass264.072113 Da
  • ChemSpider ID1216497

More details:

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

2(1H)-Pyrimidinethione, 6-[1,1'-biphenyl]-4-yl- [ACD/Index Name]
2-pyrimidinethiol, 4-[1,1'-biphenyl]-4-yl-
4-(1,1'-biphenyl-4-yl)pyrimidine-2-thiol
4-(Biphenyl-4-yl)pyrimidine-2-thiol
6-(4-Biphenylyl)-2(1H)-pyrimidinethione [ACD/IUPAC Name]
6-(4-Biphénylyl)-2(1H)-pyrimidinethione [French] [ACD/IUPAC Name]
6-(4-Biphenylyl)-2(1H)-pyrimidinthion [German] [ACD/IUPAC Name]
4-(4-phenylphenyl)pyrimidine-2-thiol
4-[1,1'-biphenyl]-4-yl-2-pyrimidinethiol
4-[1,1-biphenyl]-4-yl-2-pyrimidinethiol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC01386445 [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: 440.0±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.7±3.0 kJ/mol
    Flash Point: 219.9±31.5 °C
    Index of Refraction: 1.658
    Molar Refractivity: 82.1±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.85
    ACD/LogD (pH 5.5): 3.20
    ACD/BCF (pH 5.5): 159.76
    ACD/KOC (pH 5.5): 1313.42
    ACD/LogD (pH 7.4): 3.10
    ACD/BCF (pH 7.4): 126.83
    ACD/KOC (pH 7.4): 1042.72
    Polar Surface Area: 56 Å2
    Polarizability: 32.5±0.5 10-24cm3
    Surface Tension: 44.7±7.0 dyne/cm
    Molar Volume: 222.8±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) =  4.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-009  (Modified Grain method)
    Subcooled liquid VP: 2.17E-007 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):  1.986
       log Kow used: 4.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0046592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.96E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.147E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.68  (KowWin est)
  Log Kaw used:  -4.546  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.226
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9599
   Biowin2 (Non-Linear Model)     :   0.9769
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5828  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6767  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1449
   Biowin6 (MITI Non-Linear Model):   0.0377
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4066
 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):  2.89E-005 Pa (2.17E-007 mm Hg)
  Log Koa (Koawin est  ): 9.226
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.104 
       Octanol/air (Koa) model:  0.000413 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.789 
       Mackay model           :  0.892 
       Octanol/air (Koa) model:  0.032 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.6520 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 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): 0.841 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.281E+004
      Log Koc:  4.358 

 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 = 2.903 (BCF = 799.4)
       log Kow used: 4.68 (estimated)

 Volatilization from Water:
    Henry LC:  6.96E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1369  hours   (57.06 days)
    Half-Life from Model Lake : 1.507E+004  hours   (628.1 days)

 Removal In Wastewater Treatment:
    Total removal:              65.06  percent
    Total biodegradation:        0.59  percent
    Total sludge adsorption:    64.46  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.037           1.02         1000       
   Water     13.9            900          1000       
   Soil      70.3            1.8e+003     1000       
   Sediment  15.7            8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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