ChemSpider 2D Image | (2Z)-3-[1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-phenylacrylonitrile | C23H22N2

(2Z)-3-[1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-phenylacrylonitrile

  • Molecular FormulaC23H22N2
  • Average mass326.434 Da
  • Monoisotopic mass326.178314 Da
  • ChemSpider ID4687313

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z)-3-[1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-phenylacrylonitril [German] [ACD/IUPAC Name]
(2Z)-3-[1-(3,5-Dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-phenylacrylonitrile [ACD/IUPAC Name]
(2Z)-3-[1-(3,5-Diméthylphényl)-2,5-diméthyl-1H-pyrrol-3-yl]-2-phénylacrylonitrile [French] [ACD/IUPAC Name]
Benzeneacetonitrile, α-[[1-(3,5-dimethylphenyl)-2,5-dimethyl-1H-pyrrol-3-yl]methylene]-, (αZ)- [ACD/Index Name]
(2Z)-3-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]-2-phenylprop-2-enenitrile
(Z)-3-[1-(3,5-DIMETHYLPHENYL)-2,5-DIMETHYLPYRROL-3-YL]-2-PHENYLPROP-2-ENENITRILE
3-[1-(3,5-Dimethyl-phenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-phenyl-acrylonitrile

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

BAS 00886803 [DBID]
ZINC04853859 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 494.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.7±28.7 °C
Index of Refraction: 1.574
Molar Refractivity: 106.0±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.19
ACD/LogD (pH 5.5): 6.26
ACD/BCF (pH 5.5): 33895.15
ACD/KOC (pH 5.5): 60849.42
ACD/LogD (pH 7.4): 6.26
ACD/BCF (pH 7.4): 33895.15
ACD/KOC (pH 7.4): 60849.42
Polar Surface Area: 29 Å2
Polarizability: 42.0±0.5 10-24cm3
Surface Tension: 36.4±7.0 dyne/cm
Molar Volume: 321.3±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) =  6.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  480.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.35E-009  (Modified Grain method)
    Subcooled liquid VP: 8.41E-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):  0.0147
       log Kow used: 6.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.019017 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 :   2.50E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.945E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.44  (KowWin est)
  Log Kaw used:  -9.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.431
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2459
   Biowin2 (Non-Linear Model)     :   0.9992
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1180  (months      )
   Biowin4 (Primary Survey Model) :   3.0423  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0586
   Biowin6 (MITI Non-Linear Model):   0.0130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3652
 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):  1.12E-005 Pa (8.41E-008 mm Hg)
  Log Koa (Koawin est  ): 16.431
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  6.62E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.906 
       Mackay model           :  0.955 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.4480 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): 0.931 (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 = 4.260 (BCF = 1.819e+004)
       log Kow used: 6.44 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.231E+008  hours   (1.763E+007 days)
    Half-Life from Model Lake : 4.616E+009  hours   (1.923E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.35  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.57  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       8.61e-005       1.13         1000       
   Water     1.66            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  53              1.3e+004     0          
     Persistence Time: 5.78e+003 hr

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