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Search term: HEUAKNQPRZZHJT-ORIKXAIESA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-N-(2,2,6,6-tetramethyl-4-piperidinyl)-2,4-pentadienamide | C23H29Cl2N3O2

(2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-N-(2,2,6,6-tetramethyl-4-piperidinyl)-2,4-pentadienamide

  • Molecular FormulaC23H29Cl2N3O2
  • Average mass450.401 Da
  • Monoisotopic mass449.163696 Da
  • ChemSpider ID7979569

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,4E)-5-(5,6-Dichlor-1H-indol-2-yl)-2-methoxy-N-(2,2,6,6-tetramethyl-4-piperidinyl)-2,4-pentadienamid [German] [ACD/IUPAC Name]
(2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-N-(2,2,6,6-tetramethyl-4-piperidinyl)-2,4-pentadienamide [ACD/IUPAC Name]
(2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-méthoxy-N-(2,2,6,6-tétraméthyl-4-pipéridinyl)-2,4-pentadiénamide [French] [ACD/IUPAC Name]
(2Z,4E)-5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2,2,6,6-tetramethylpiperidin-4-yl)penta-2,4-dienamide
2,4-Pentadienamide, 5-(5,6-dichloro-1H-indol-2-yl)-2-methoxy-N-(2,2,6,6-tetramethyl-4-piperidinyl)-, (2Z,4E)- [ACD/Index Name]
(2Z,4E)-5-(5,6-Dichloro-1H-indol-2-yl)-2-methoxy-penta-2,4-dienoic acid (2,2,6,6-tetramethyl-piperidin-4-yl)-amide
CHEMBL449696
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL449696/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 655.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 96.6±3.0 kJ/mol
Flash Point: 350.4±31.5 °C
Index of Refraction: 1.611
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 5
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.66
ACD/LogD (pH 5.5): 1.87
ACD/BCF (pH 5.5): 2.83
ACD/KOC (pH 5.5): 9.66
ACD/LogD (pH 7.4): 2.15
ACD/BCF (pH 7.4): 5.36
ACD/KOC (pH 7.4): 18.32
Polar Surface Area: 66 Å2
Polarizability: 49.2±0.5 10-24cm3
Surface Tension: 52.0±5.0 dyne/cm
Molar Volume: 357.4±5.0 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) =  4.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  609.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-013  (Modified Grain method)
    Subcooled liquid VP: 4.16E-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):  0.3336
       log Kow used: 4.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.659 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ethers
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.794E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.27  (KowWin est)
  Log Kaw used:  -14.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1830
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3279  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7993  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2217
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3901
 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):  5.55E-009 Pa (4.16E-011 mm Hg)
  Log Koa (Koawin est  ): 19.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  541 
       Octanol/air (Koa) model:  3.55E+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 = 201.0457 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.638 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.600002 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Min
   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    :  4.047E+005
      Log Koc:  5.607 

 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 = 2.589 (BCF = 387.8)
       log Kow used: 4.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.945E+013  hours   (1.644E+012 days)
    Half-Life from Model Lake : 4.303E+014  hours   (1.793E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              43.65  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.22  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       2e-006          0.392        1000       
   Water     3.8             4.32e+003    1000       
   Soil      92.9            8.64e+003    1000       
   Sediment  3.28            3.89e+004    0          
     Persistence Time: 8.34e+003 hr

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