ChemSpider 2D Image | 2-[(4-Bromophenyl)sulfanyl]-6-(3,4-dichlorophenyl)nicotinonitrile | C18H9BrCl2N2S

2-[(4-Bromophenyl)sulfanyl]-6-(3,4-dichlorophenyl)nicotinonitrile

  • Molecular FormulaC18H9BrCl2N2S
  • Average mass436.152 Da
  • Monoisotopic mass433.904694 Da
  • ChemSpider ID2045916

More details:

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

2-[(4-Bromophenyl)sulfanyl]-6-(3,4-dichlorophenyl)nicotinonitrile [ACD/IUPAC Name]
2-[(4-Bromophényl)sulfanyl]-6-(3,4-dichlorophényl)nicotinonitrile [French] [ACD/IUPAC Name]
2-[(4-Bromphenyl)sulfanyl]-6-(3,4-dichlorphenyl)nicotinonitril [German] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[(4-bromophenyl)thio]-6-(3,4-dichlorophenyl)- [ACD/Index Name]
2-[(4-bromophenyl)sulfanyl]-6-(3,4-dichlorophenyl)pyridine-3-carbonitrile
252059-66-8 [RN]
MFCD00215062 [MDL number]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point: 562.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.6±3.0 kJ/mol
    Flash Point: 294.2±30.1 °C
    Index of Refraction: 1.728
    Molar Refractivity: 103.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 7.29
    ACD/LogD (pH 5.5): 6.28
    ACD/BCF (pH 5.5): 35137.52
    ACD/KOC (pH 5.5): 62437.70
    ACD/LogD (pH 7.4): 6.28
    ACD/BCF (pH 7.4): 35137.52
    ACD/KOC (pH 7.4): 62437.70
    Polar Surface Area: 62 Å2
    Polarizability: 41.2±0.5 10-24cm3
    Surface Tension: 76.0±5.0 dyne/cm
    Molar Volume: 260.9±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) =  6.59

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.6E-011  (Modified Grain method)
    Subcooled liquid VP: 7.39E-009 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):  0.002322
       log Kow used: 6.59 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.020874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.59E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.384E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.59  (KowWin est)
  Log Kaw used:  -7.975  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.565
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2172
   Biowin2 (Non-Linear Model)     :   0.0028
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3896  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6503  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2942
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1863
 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):  9.85E-007 Pa (7.39E-009 mm Hg)
  Log Koa (Koawin est  ): 14.565
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.04 
       Octanol/air (Koa) model:  90.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.4995 E-12 cm3/molecule-sec
      Half-Life =     2.377 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.12E+006
      Log Koc:  6.049 

 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 = 4.376 (BCF = 2.376e+004)
       log Kow used: 6.59 (estimated)

 Volatilization from Water:
    Henry LC:  2.59E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.721E+006  hours   (1.967E+005 days)
    Half-Life from Model Lake :  5.15E+007  hours   (2.146E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              93.55  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.77  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       0.0236          57           1000       
   Water     0.803           4.32e+003    1000       
   Soil      52.9            8.64e+003    1000       
   Sediment  46.3            3.89e+004    0          
     Persistence Time: 1.34e+004 hr

    Click to predict properties on the Chemicalize site


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