ChemSpider 2D Image | N-[(1Z)-1-(4-Isopropoxyphenyl)-3-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}-3-oxo-1-propen-2-yl]benzamide | C30H31N3O3

N-[(1Z)-1-(4-Isopropoxyphenyl)-3-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}-3-oxo-1-propen-2-yl]benzamide

  • Molecular FormulaC30H31N3O3
  • Average mass481.585 Da
  • Monoisotopic mass481.236542 Da
  • ChemSpider ID4454045

  • Double-bond stereo - Double-bond stereo

More details:

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

Benzamide, N-[(Z)-2-[4-(1-methylethoxy)phenyl]-1-[[[2-(2-methyl-1H-indol-3-yl)ethyl]amino]carbonyl]ethenyl]- [ACD/Index Name]
N-[(1Z)-1-(4-Isopropoxyphenyl)-3-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}-3-oxo-1-propen-2-yl]benzamid [German] [ACD/IUPAC Name]
N-[(1Z)-1-(4-Isopropoxyphenyl)-3-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}-3-oxo-1-propen-2-yl]benzamide [ACD/IUPAC Name]
N-[(1Z)-1-(4-Isopropoxyphényl)-3-{[2-(2-méthyl-1H-indol-3-yl)éthyl]amino}-3-oxo-1-propén-2-yl]benzamide [French] [ACD/IUPAC Name]
N-[(1Z)-1-(4-Isopropoxyphenyl)-3-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}-3-oxoprop-1-en-2-yl]benzamide
(2Z)-3-(4-ISOPROPOXYPHENYL)-N-[2-(2-METHYL-1H-INDOL-3-YL)ETHYL]-2-(PHENYLFORMAMIDO)PROP-2-ENAMIDE
(2Z)-3-[4-(methylethoxy)phenyl]-N-[2-(2-methylindol-3-yl)ethyl]-2-(phenylcarbonylamino)prop-2-enamide
(2Z)-N-[2-(2-METHYL-1H-INDOL-3-YL)ETHYL]-2-(PHENYLFORMAMIDO)-3-[4-(PROPAN-2-YLOXY)PHENYL]PROP-2-ENAMIDE
N-[2-(4-isopropoxyphenyl)-1-({[2-(2-methyl-1H-indol-3-yl)ethyl]amino}carbonyl)vinyl]benzamide
N-{(1Z)-3-{[2-(2-methyl-1H-indol-3-yl)ethyl]amino}-3-oxo-1-[4-(propan-2-yloxy)phenyl]prop-1-en-2-yl}benzamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A2812/0118937 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 798.9±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 116.2±3.0 kJ/mol
Flash Point: 437.0±32.9 °C
Index of Refraction: 1.647
Molar Refractivity: 145.6±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.29
ACD/BCF (pH 5.5): 1079.63
ACD/KOC (pH 5.5): 5162.00
ACD/LogD (pH 7.4): 4.29
ACD/BCF (pH 7.4): 1079.40
ACD/KOC (pH 7.4): 5160.89
Polar Surface Area: 83 Å2
Polarizability: 57.7±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 400.7±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) =  6.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  751.56  (Adapted Stein & Brown method)
    Melting Pt (deg C):  330.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.4E-018  (Modified Grain method)
    Subcooled liquid VP: 6.81E-015 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):  0.004208
       log Kow used: 6.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028122 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.13E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.614E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.26  (KowWin est)
  Log Kaw used:  -15.678  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.3079
   Biowin2 (Non-Linear Model)     :   0.9988
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8407  (months      )
   Biowin4 (Primary Survey Model) :   3.5087  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1738
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0101
 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):  9.08E-013 Pa (6.81E-015 mm Hg)
  Log Koa (Koawin est  ): 21.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.3E+006 
       Octanol/air (Koa) model:  2.13E+009 
   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 = 269.4072 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.585 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   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    :  9.408E+006
      Log Koc:  6.973 

 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 = 4.123 (BCF = 1.326e+004)
       log Kow used: 6.26 (estimated)

 Volatilization from Water:
    Henry LC:  5.13E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.505E+014  hours   (1.044E+013 days)
    Half-Life from Model Lake : 2.732E+015  hours   (1.138E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              92.99  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.22  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       0.00309         0.888        1000       
   Water     2.03            1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  54.9            1.3e+004     0          
     Persistence Time: 5.04e+003 hr

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