ChemSpider 2D Image | (2E,4Z)-2-Cyano-N-(1-naphthyl)-4-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-2-butenamide | C26H23N3O

(2E,4Z)-2-Cyano-N-(1-naphthyl)-4-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-2-butenamide

  • Molecular FormulaC26H23N3O
  • Average mass393.480 Da
  • Monoisotopic mass393.184113 Da
  • ChemSpider ID4455240
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E,4Z)-2-Cyan-N-(1-naphthyl)-4-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-yliden)-2-butenamid [German] [ACD/IUPAC Name]
(2E,4Z)-2-Cyano-N-(1-naphthyl)-4-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-2-butenamide [ACD/IUPAC Name]
(2E,4Z)-2-Cyano-N-(1-naphtyl)-4-(1,3,3-triméthyl-1,3-dihydro-2H-indol-2-ylidène)-2-buténamide [French] [ACD/IUPAC Name]
2-Butenamide, 2-cyano-4-(1,3-dihydro-1,3,3-trimethyl-2H-indol-2-ylidene)-N-1-naphthalenyl-, (2E,4Z)- [ACD/Index Name]
(2E)-2-cyano-N-naphthyl-4-(1,3,3-trimethylindolin-2-ylidene)but-2-enamide
(2E,4Z)-2-cyano-N-1-naphthyl-4-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)but-2-enamide
2-cyano-N-1-naphthyl-4-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)but-2-enamide

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

A3578/0151883 [DBID]
ZINC04624765 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 604.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.9±3.0 kJ/mol
Flash Point: 319.4±31.5 °C
Index of Refraction: 1.705
Molar Refractivity: 123.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.86
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2739.12
ACD/KOC (pH 5.5): 10051.59
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2738.15
ACD/KOC (pH 7.4): 10048.03
Polar Surface Area: 56 Å2
Polarizability: 48.8±0.5 10-24cm3
Surface Tension: 61.0±3.0 dyne/cm
Molar Volume: 316.6±3.0 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) =  6.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  611.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  264.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.55E-014  (Modified Grain method)
    Subcooled liquid VP: 3.64E-011 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):  0.007212
       log Kow used: 6.33 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.058607 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.20E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.138E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.33  (KowWin est)
  Log Kaw used:  -13.046  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.376
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6882
   Biowin2 (Non-Linear Model)     :   0.6922
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7261  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9788  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1734
   Biowin6 (MITI Non-Linear Model):   0.0012
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5764
 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):  4.85E-009 Pa (3.64E-011 mm Hg)
  Log Koa (Koawin est  ): 19.376
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  618 
       Octanol/air (Koa) model:  5.83E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.2310 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.040500 E-17 cm3/molecule-sec
      Half-Life =    28.296 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.458E+005
      Log Koc:  5.737 

 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 = 4.172 (BCF = 1.485e+004)
       log Kow used: 6.33 (estimated)

 Volatilization from Water:
    Henry LC:  2.2E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.279E+011  hours   (2.2E+010 days)
    Half-Life from Model Lake : 5.759E+012  hours   (2.4E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.15  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.37  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       9.5e-005        1.14         1000       
   Water     0.907           4.32e+003    1000       
   Soil      56.6            8.64e+003    1000       
   Sediment  42.5            3.89e+004    0          
     Persistence Time: 1.38e+004 hr




                    

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