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Search term: MF = 'C_{21}H_{16}BrClN_{2}'
ChemSpider 2D Image | 2-(4-Bromophenyl)-3-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylonitrile | C21H16BrClN2

2-(4-Bromophenyl)-3-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylonitrile

  • Molecular FormulaC21H16BrClN2
  • Average mass411.722 Da
  • Monoisotopic mass410.018524 Da
  • ChemSpider ID2847952

More details:

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

2-(4-Bromophenyl)-3-[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylonitrile [ACD/IUPAC Name]
2-(4-Bromophényl)-3-[1-(4-chlorophényl)-2,5-diméthyl-1H-pyrrol-3-yl]acrylonitrile [French] [ACD/IUPAC Name]
2-(4-Bromphenyl)-3-[1-(4-chlorphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]acrylonitril [German] [ACD/IUPAC Name]
Benzeneacetonitrile, 4-bromo-α-[[1-(4-chlorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 520.2±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.3±3.0 kJ/mol
Flash Point: 268.4±30.1 °C
Index of Refraction: 1.616
Molar Refractivity: 109.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.75
ACD/LogD (pH 5.5): 6.95
ACD/BCF (pH 5.5): 111753.38
ACD/KOC (pH 5.5): 142929.95
ACD/LogD (pH 7.4): 6.95
ACD/BCF (pH 7.4): 111753.38
ACD/KOC (pH 7.4): 142929.95
Polar Surface Area: 29 Å2
Polarizability: 43.3±0.5 10-24cm3
Surface Tension: 42.7±7.0 dyne/cm
Molar Volume: 312.7±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) =  6.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  506.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.7E-010  (Modified Grain method)
    Subcooled liquid VP: 1.83E-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):  0.001869
       log Kow used: 6.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0093012 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.07E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.928E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.88  (KowWin est)
  Log Kaw used:  -10.605  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.485
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6751
   Biowin2 (Non-Linear Model)     :   0.3245
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7146  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7326  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1051
   Biowin6 (MITI Non-Linear Model):   0.0022
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2421
 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-006 Pa (1.83E-008 mm Hg)
  Log Koa (Koawin est  ): 17.485
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.23 
       Octanol/air (Koa) model:  7.5E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.978 
       Mackay model           :  0.99 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.1760 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.599 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.260000 E-17 cm3/molecule-sec
      Half-Life =     0.910 Days (at 7E11 mol/cm3)
      Half-Life =     21.829 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.984 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.891E+006
      Log Koc:  6.277 

 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 = 4.599 (BCF = 3.968e+004)
       log Kow used: 6.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.07E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.957E+009  hours   (8.155E+007 days)
    Half-Life from Model Lake : 2.135E+010  hours   (8.896E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.78  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.01  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       3.91e-005       1.14         1000       
   Water     0.683           4.32e+003    1000       
   Soil      53.8            8.64e+003    1000       
   Sediment  45.6            3.89e+004    0          
     Persistence Time: 1.46e+004 hr

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