ChemSpider 2D Image | 2-[(4-Bromophenyl)sulfanyl]-6-(4-chlorophenyl)nicotinonitrile | C18H10BrClN2S

2-[(4-Bromophenyl)sulfanyl]-6-(4-chlorophenyl)nicotinonitrile

  • Molecular FormulaC18H10BrClN2S
  • Average mass401.707 Da
  • Monoisotopic mass399.943665 Da
  • ChemSpider ID2045889

More details:

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

2-[(4-Bromophenyl)sulfanyl]-6-(4-chlorophenyl)nicotinonitrile [ACD/IUPAC Name]
2-[(4-Bromophényl)sulfanyl]-6-(4-chlorophényl)nicotinonitrile [French] [ACD/IUPAC Name]
2-[(4-Bromphenyl)sulfanyl]-6-(4-chlorphenyl)nicotinonitril [German] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[(4-bromophenyl)thio]-6-(4-chlorophenyl)- [ACD/Index Name]
2-[(4-bromophenyl)sulfanyl]-6-(4-chlorophenyl)pyridine-3-carbonitrile
252059-04-4 [RN]
MFCD00214967 [MDL number]

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

ZINC03128239 [DBID]

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

    Density: 1.6±0.1 g/cm3
    Boiling Point: 538.4±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.6±3.0 kJ/mol
    Flash Point: 279.4±30.1 °C
    Index of Refraction: 1.723
    Molar Refractivity: 99.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.85
    ACD/LogD (pH 5.5): 5.98
    ACD/BCF (pH 5.5): 20718.42
    ACD/KOC (pH 5.5): 42779.35
    ACD/LogD (pH 7.4): 5.98
    ACD/BCF (pH 7.4): 20718.42
    ACD/KOC (pH 7.4): 42779.35
    Polar Surface Area: 62 Å2
    Polarizability: 39.3±0.5 10-24cm3
    Surface Tension: 74.0±5.0 dyne/cm
    Molar Volume: 250.0±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) =  5.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  503.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.12E-010  (Modified Grain method)
    Subcooled liquid VP: 2.2E-008 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):  0.01353
       log Kow used: 5.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.094575 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.50E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.282E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.95  (KowWin est)
  Log Kaw used:  -7.844  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.794
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4160
   Biowin2 (Non-Linear Model)     :   0.0328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6723  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.8654  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1897
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1206
 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):  2.93E-006 Pa (2.2E-008 mm Hg)
  Log Koa (Koawin est  ): 13.794
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.02 
       Octanol/air (Koa) model:  15.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.974 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.0055 E-12 cm3/molecule-sec
      Half-Life =     2.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.642 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.981 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.775E+005
      Log Koc:  5.831 

 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 = 3.880 (BCF = 7578)
       log Kow used: 5.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.5E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.353E+006  hours   (1.397E+005 days)
    Half-Life from Model Lake : 3.658E+007  hours   (1.524E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              91.93  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.16  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       0.0157          51.3         1000       
   Water     1.3             4.32e+003    1000       
   Soil      60.2            8.64e+003    1000       
   Sediment  38.5            3.89e+004    0          
     Persistence Time: 1.23e+004 hr

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