ChemSpider 2D Image | (2R)-3-{3-[(1E)-3-(3,4-Dimethoxyphenyl)-3-oxo-1-propen-1-yl]-1H-indol-1-yl}-2-hydroxy-N,N-dipropyl-1-propanaminium | C28H37N2O4

(2R)-3-{3-[(1E)-3-(3,4-Dimethoxyphenyl)-3-oxo-1-propen-1-yl]-1H-indol-1-yl}-2-hydroxy-N,N-dipropyl-1-propanaminium

  • Molecular FormulaC28H37N2O4
  • Average mass465.604 Da
  • Monoisotopic mass465.274780 Da
  • ChemSpider ID7816561

  • Charge - Charge

    Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-3-{3-[(1E)-3-(3,4-Dimethoxyphenyl)-3-oxo-1-propen-1-yl]-1H-indol-1-yl}-2-hydroxy-N,N-dipropyl-1-propanaminium [ACD/IUPAC Name]
(2R)-3-{3-[(1E)-3-(3,4-Dimethoxyphenyl)-3-oxo-1-propen-1-yl]-1H-indol-1-yl}-2-hydroxy-N,N-dipropyl-1-propanaminium [German] [ACD/IUPAC Name]
(2R)-3-{3-[(1E)-3-(3,4-Diméthoxyphényl)-3-oxo-1-propén-1-yl]-1H-indol-1-yl}-2-hydroxy-N,N-dipropyl-1-propanaminium [French] [ACD/IUPAC Name]
1H-Indole-1-propanaminium, 3-[(1E)-3-(3,4-dimethoxyphenyl)-3-oxo-1-propen-1-yl]-β-hydroxy-N,N-dipropyl-, (βR)- [ACD/Index Name]

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

ZINC08430685 [DBID]

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

Density:
Boiling Point: 467.1±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.8±3.0 kJ/mol
Flash Point: 236.3±28.7 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 1
ACD/LogP: 6.56
ACD/LogD (pH 5.5): 1.95
ACD/BCF (pH 5.5): 3.53
ACD/KOC (pH 5.5): 12.69
ACD/LogD (pH 7.4): 3.37
ACD/BCF (pH 7.4): 94.51
ACD/KOC (pH 7.4): 340.18
Polar Surface Area: 65 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  589.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  254.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.03E-015  (Modified Grain method)
    Subcooled liquid VP: 3.25E-013 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):  1.673
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.243 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.82E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.764E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -16.938  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.468
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7505
   Biowin2 (Non-Linear Model)     :   0.3429
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9389  (months      )
   Biowin4 (Primary Survey Model) :   3.1509  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2400
   Biowin6 (MITI Non-Linear Model):   0.0248
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3806
 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):  4.33E-011 Pa (3.25E-013 mm Hg)
  Log Koa (Koawin est  ): 21.468
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.92E+004 
       Octanol/air (Koa) model:  7.21E+008 
   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 = 295.3856 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 298.0456 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   26.071 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   25.839 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   785.828 Min (at 7E11 mol/cm3) [Trans-isomer]
   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    :  9.331E+004
      Log Koc:  4.970 

 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 = 1.295 (BCF = 19.73)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  2.82E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.475E+015  hours   (1.865E+014 days)
    Half-Life from Model Lake : 4.882E+016  hours   (2.034E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       5.85e-006       0.841        1000       
   Water     7.61            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.05            1.3e+004     0          
     Persistence Time: 3.11e+003 hr

Click to predict properties on the Chemicalize site


Advertisement