ChemSpider 2D Image | (2E)-1,3,3-Trimethyl-2-[(2E,4E,6E)-7-phenyl-2,4,6-heptatrien-1-ylidene]indoline | C24H25N

(2E)-1,3,3-Trimethyl-2-[(2E,4E,6E)-7-phenyl-2,4,6-heptatrien-1-ylidene]indoline

  • Molecular FormulaC24H25N
  • Average mass327.462 Da
  • Monoisotopic mass327.198700 Da
  • ChemSpider ID4713839
  • Double-bond stereo - Double-bond stereo


More details:






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

(2E)-1,3,3-Trimethyl-2-[(2E,4E,6E)-7-phenyl-2,4,6-heptatrien-1-yliden]indolin [German] [ACD/IUPAC Name]
(2E)-1,3,3-Trimethyl-2-[(2E,4E,6E)-7-phenyl-2,4,6-heptatrien-1-ylidene]indoline [ACD/IUPAC Name]
(2E)-1,3,3-Triméthyl-2-[(2E,4E,6E)-7-phényl-2,4,6-heptatrién-1-ylidène]indoline [French] [ACD/IUPAC Name]
1H-Indole, 2,3-dihydro-1,3,3-trimethyl-2-[(2E,4E,6E)-7-phenyl-2,4,6-heptatrien-1-ylidene]-, (2E)- [ACD/Index Name]
(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-phenylhepta-2,4,6-trien-1-ylidene]-2,3-dihydro-1H-indole
(2E)-1,3,3-trimethyl-2-[(2E,4E,6E)-7-phenylhepta-2,4,6-trienylidene]indole
616204-01-4 [RN]

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

ZINC05025346 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 481.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 214.2±25.6 °C
Index of Refraction: 1.648
Molar Refractivity: 111.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 6.19
ACD/LogD (pH 5.5): 5.64
ACD/BCF (pH 5.5): 11403.98
ACD/KOC (pH 5.5): 27900.04
ACD/LogD (pH 7.4): 5.64
ACD/BCF (pH 7.4): 11406.25
ACD/KOC (pH 7.4): 27905.58
Polar Surface Area: 3 Å2
Polarizability: 44.3±0.5 10-24cm3
Surface Tension: 45.1±3.0 dyne/cm
Molar Volume: 307.3±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) =  7.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  431.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.36E-008  (Modified Grain method)
    Subcooled liquid VP: 1.4E-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):  0.00178
       log Kow used: 7.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0086829 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.297E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.82  (KowWin est)
  Log Kaw used:  -3.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.072
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3305
   Biowin2 (Non-Linear Model)     :   0.0221
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0306  (months      )
   Biowin4 (Primary Survey Model) :   2.9387  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1608
   Biowin6 (MITI Non-Linear Model):   0.0024
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9671
 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):  0.000187 Pa (1.4E-006 mm Hg)
  Log Koa (Koawin est  ): 11.072
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0161 
       Octanol/air (Koa) model:  0.029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.367 
       Mackay model           :  0.563 
       Octanol/air (Koa) model:  0.699 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 235.9282 E-12 cm3/molecule-sec
      Half-Life =     0.045 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.544 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.530001 E-17 cm3/molecule-sec
      Half-Life =     0.109 Days (at 7E11 mol/cm3)
      Half-Life =      2.612 Hrs
   Fraction sorbed to airborne particulates (phi): 0.465 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.081E+006
      Log Koc:  6.034 

 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 = 3.689 (BCF = 4886)
       log Kow used: 7.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      79.18  hours   (3.299 days)
    Half-Life from Model Lake :       1016  hours   (42.31 days)

 Removal In Wastewater Treatment:
    Total removal:              94.01  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.23  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       0.00771         0.768        1000       
   Water     1.42            1.44e+003    1000       
   Soil      30              2.88e+003    1000       
   Sediment  68.6            1.3e+004     0          
     Persistence Time: 4.68e+003 hr




                    

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