ChemSpider 2D Image | (2E)-2-Cyano-3-[1-(3,4-dichlorobenzyl)-1H-indol-3-yl]-N-(4-hydroxyphenyl)acrylamide | C25H17Cl2N3O2

(2E)-2-Cyano-3-[1-(3,4-dichlorobenzyl)-1H-indol-3-yl]-N-(4-hydroxyphenyl)acrylamide

  • Molecular FormulaC25H17Cl2N3O2
  • Average mass462.327 Da
  • Monoisotopic mass461.069794 Da
  • ChemSpider ID923105

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-2-Cyan-3-[1-(3,4-dichlorbenzyl)-1H-indol-3-yl]-N-(4-hydroxyphenyl)acrylamid [German] [ACD/IUPAC Name]
(2E)-2-Cyano-3-[1-(3,4-dichlorobenzyl)-1H-indol-3-yl]-N-(4-hydroxyphenyl)acrylamide [ACD/IUPAC Name]
(2E)-2-Cyano-3-[1-(3,4-dichlorobenzyl)-1H-indol-3-yl]-N-(4-hydroxyphényl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-cyano-3-[1-[(3,4-dichlorophenyl)methyl]-1H-indol-3-yl]-N-(4-hydroxyphenyl)-, (2E)- [ACD/Index Name]
(E)-2-CYANO-3-[1-[(3,4-DICHLOROPHENYL)METHYL]INDOL-3-YL]-N-(4-HYDROXYPHENYL)PROP-2-ENAMIDE

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

BAS 02163425 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 753.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 409.3±32.9 °C
Index of Refraction: 1.658
Molar Refractivity: 127.4±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.73
ACD/LogD (pH 5.5): 5.53
ACD/BCF (pH 5.5): 9464.27
ACD/KOC (pH 5.5): 24415.29
ACD/LogD (pH 7.4): 5.53
ACD/BCF (pH 7.4): 9421.25
ACD/KOC (pH 7.4): 24304.30
Polar Surface Area: 78 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 52.2±7.0 dyne/cm
Molar Volume: 346.1±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) =  6.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  689.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  301.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-017  (Modified Grain method)
    Subcooled liquid VP: 1.54E-014 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):  0.003668
       log Kow used: 6.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.22144 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.25E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.106E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.17  (KowWin est)
  Log Kaw used:  -18.668  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.838
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7956
   Biowin2 (Non-Linear Model)     :   0.6584
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6841  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0299  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3394
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6816
 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):  2.05E-012 Pa (1.54E-014 mm Hg)
  Log Koa (Koawin est  ): 24.838
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.46E+006 
       Octanol/air (Koa) model:  1.69E+012 
   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 = 206.3205 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.622 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Reaction With Nitrate Radicals May Be Important!
   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    :  3.33E+006
      Log Koc:  6.522 

 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 = 4.048 (BCF = 1.116e+004)
       log Kow used: 6.17 (estimated)

 Volatilization from Water:
    Henry LC:  5.25E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.398E+017  hours   (9.991E+015 days)
    Half-Life from Model Lake : 2.616E+018  hours   (1.09E+017 days)

 Removal In Wastewater Treatment:
    Total removal:              92.76  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.99  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       6.96e-007       1.24         1000       
   Water     1.02            4.32e+003    1000       
   Soil      58.4            8.64e+003    1000       
   Sediment  40.6            3.89e+004    0          
     Persistence Time: 1.35e+004 hr

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