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Search term: MF = 'C_{28}H_{24}N_{2}O_{2}S'
ChemSpider 2D Image | 4,6-Bis(4-methoxyphenyl)-2-[(4-methylbenzyl)sulfanyl]nicotinonitrile | C28H24N2O2S

4,6-Bis(4-methoxyphenyl)-2-[(4-methylbenzyl)sulfanyl]nicotinonitrile

  • Molecular FormulaC28H24N2O2S
  • Average mass452.567 Da
  • Monoisotopic mass452.155853 Da
  • ChemSpider ID1370565

More details:

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

332114-66-6 [RN]
3-Pyridinecarbonitrile, 4,6-bis(4-methoxyphenyl)-2-[[(4-methylphenyl)methyl]thio]- [ACD/Index Name]
4,6-Bis-(4-methoxy-phenyl)-2-(4-methyl-benzylsulfanyl)-nicotinonitrile
4,6-Bis(4-methoxyphenyl)-2-[(4-methylbenzyl)sulfanyl]nicotinonitril [German] [ACD/IUPAC Name]
4,6-Bis(4-methoxyphenyl)-2-[(4-methylbenzyl)sulfanyl]nicotinonitrile [ACD/IUPAC Name]
4,6-Bis(4-méthoxyphényl)-2-[(4-méthylbenzyl)sulfanyl]nicotinonitrile [French] [ACD/IUPAC Name]
4,6-bis(4-methoxyphenyl)-2-{[(4-methylphenyl)methyl]sulfanyl}pyridine-3-carbonitrile
4,6-Bis(4-methoxyphenyl)-2-((4-methylbenzyl)thio)nicotinonitrile
4,6-bis(4-methoxyphenyl)-2-[(4-methylphenyl)methylsulfanyl]pyridine-3-carbonitrile
AC1LWEZN
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/13507885 [DBID]
BAS 01128237 [DBID]
ZINC08441160 [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: 632.6±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 93.5±3.0 kJ/mol
    Flash Point: 336.4±31.5 °C
    Index of Refraction: 1.662
    Molar Refractivity: 133.2±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 1
    ACD/LogP: 6.63
    ACD/LogD (pH 5.5): 5.98
    ACD/BCF (pH 5.5): 20635.20
    ACD/KOC (pH 5.5): 42656.23
    ACD/LogD (pH 7.4): 5.98
    ACD/BCF (pH 7.4): 20635.26
    ACD/KOC (pH 7.4): 42656.37
    Polar Surface Area: 80 Å2
    Polarizability: 52.8±0.5 10-24cm3
    Surface Tension: 62.6±5.0 dyne/cm
    Molar Volume: 360.0±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) =  7.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-014  (Modified Grain method)
    Subcooled liquid VP: 1.83E-011 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):  0.0004104
       log Kow used: 7.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00016233 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.369E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.35  (KowWin est)
  Log Kaw used:  -11.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.586
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0030
   Biowin2 (Non-Linear Model)     :   0.9906
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7114  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1966  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1122
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0543
 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):  2.44E-009 Pa (1.83E-011 mm Hg)
  Log Koa (Koawin est  ): 18.586
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23E+003 
       Octanol/air (Koa) model:  9.46E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.6270 E-12 cm3/molecule-sec
      Half-Life =     0.245 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.942 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.507E+007
      Log Koc:  7.178 

 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 = 4.328 (BCF = 2.126e+004)
       log Kow used: 7.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.771E+009  hours   (3.655E+008 days)
    Half-Life from Model Lake : 9.569E+010  hours   (3.987E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              93.95  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.17  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       0.00728         5.88         1000       
   Water     0.671           4.32e+003    1000       
   Soil      49.1            8.64e+003    1000       
   Sediment  50.2            3.89e+004    0          
     Persistence Time: 1.33e+004 hr

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