ChemSpider 2D Image | (2Z,3E)-5-Methyl-2-[(1-methyl-1H-indol-3-yl)methylene]-3,5-hexadienenitrile | C17H16N2

(2Z,3E)-5-Methyl-2-[(1-methyl-1H-indol-3-yl)methylene]-3,5-hexadienenitrile

  • Molecular FormulaC17H16N2
  • Average mass248.322 Da
  • Monoisotopic mass248.131348 Da
  • ChemSpider ID8396048

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,3E)-5-Methyl-2-[(1-methyl-1H-indol-3-yl)methylen]-3,5-hexadiennitril [German] [ACD/IUPAC Name]
(2Z,3E)-5-Methyl-2-[(1-methyl-1H-indol-3-yl)methylene]-3,5-hexadienenitrile [ACD/IUPAC Name]
(2Z,3E)-5-Méthyl-2-[(1-méthyl-1H-indol-3-yl)méthylène]-3,5-hexadiènenitrile [French] [ACD/IUPAC Name]
3,5-Hexadienenitrile, 5-methyl-2-[(1-methyl-1H-indol-3-yl)methylene]-, (2Z,3E)- [ACD/Index Name]
(2Z,3E)-5-methyl-2-[(1-methyl-1H-indol-3-yl)methylidene]hexa-3,5-dienenitrile
brasilidine A

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.0±0.1 g/cm3
Boiling Point: 452.4±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.2±3.0 kJ/mol
Flash Point: 227.4±21.8 °C
Index of Refraction: 1.551
Molar Refractivity: 81.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.31
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1187.45
ACD/KOC (pH 5.5): 5525.97
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1187.45
ACD/KOC (pH 7.4): 5525.97
Polar Surface Area: 29 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 35.3±7.0 dyne/cm
Molar Volume: 254.2±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) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  133.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.06E-007  (Modified Grain method)
    Subcooled liquid VP: 8.78E-006 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):  1.365
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.4136 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 :   5.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.690E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -5.656  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.316
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9363
   Biowin2 (Non-Linear Model)     :   0.9841
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5680  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4243  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1179
   Biowin6 (MITI Non-Linear Model):   0.0259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1678
 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):  0.00117 Pa (8.78E-006 mm Hg)
  Log Koa (Koawin est  ): 10.316
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00256 
       Octanol/air (Koa) model:  0.00508 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0847 
       Mackay model           :  0.17 
       Octanol/air (Koa) model:  0.289 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 214.5861 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.598 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.623500 E-17 cm3/molecule-sec
      Half-Life =     0.706 Days (at 7E11 mol/cm3)
      Half-Life =     16.941 Hrs
   Fraction sorbed to airborne particulates (phi): 0.127 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.583E+004
      Log Koc:  4.747 

 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 = 2.891 (BCF = 778.5)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.709E+004  hours   (712 days)
    Half-Life from Model Lake : 1.865E+005  hours   (7772 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       0.0383          1.12         1000       
   Water     13.9            900          1000       
   Soil      71.2            1.8e+003     1000       
   Sediment  14.9            8.1e+003     0          
     Persistence Time: 1.29e+003 hr

Click to predict properties on the Chemicalize site


Advertisement