ChemSpider 2D Image | 1-[5-(3-Diethylamino-2-hydroxy-propoxy)-2-methyl-1-phenyl-1H-indol-3-yl]-ethanone | C24H30N2O3

1-[5-(3-Diethylamino-2-hydroxy-propoxy)-2-methyl-1-phenyl-1H-indol-3-yl]-ethanone

  • Molecular FormulaC24H30N2O3
  • Average mass394.507 Da
  • Monoisotopic mass394.225647 Da
  • ChemSpider ID2171403

More details:

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

1-[5-(3-Diethylamino-2-hydroxy-propoxy)-2-methyl-1-phenyl-1H-indol-3-yl]-ethanone
1-{5-[3-(Diethylamino)-2-hydroxypropoxy]-2-methyl-1-phenyl-1H-indol-3-yl}ethanon [German] [ACD/IUPAC Name]
1-{5-[3-(Diethylamino)-2-hydroxypropoxy]-2-methyl-1-phenyl-1H-indol-3-yl}ethanone [ACD/IUPAC Name]
1-{5-[3-(Diéthylamino)-2-hydroxypropoxy]-2-méthyl-1-phényl-1H-indol-3-yl}éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-[5-[3-(diethylamino)-2-hydroxypropoxy]-2-methyl-1-phenyl-1H-indol-3-yl]- [ACD/Index Name]
1-(5-(3-(diethylamino)-2-hydroxypropoxy)-2-methyl-1-phenyl-1H-indol-3-yl)ethanone
1-[5-[3-(diethylamino)-2-hydroxy-propoxy]-2-methyl-1-phenyl-indol-3-yl]ethanone
1-{5-[3-(diethylamino)-2-hydroxypropoxy]-2-methyl-1-phenyl-1H-indol-3-yl}ethan-1-one
1-{5-[3-(DIETHYLAMINO)-2-HYDROXYPROPOXY]-2-METHYL-1-PHENYLINDOL-3-YL}ETHANONE
3-acetyl-5-[3-(diethylamino)-2-hydroxypropoxy]-2-methyl-1-phenylindole

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

AP-845/40877841 [DBID]
BAS 02973491 [DBID]
MLS000120855 [DBID]
SMR000118259 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 511.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.4±3.0 kJ/mol
Flash Point: 263.2±30.1 °C
Index of Refraction: 1.571
Molar Refractivity: 115.8±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.96
ACD/LogD (pH 5.5): 0.76
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.50
ACD/LogD (pH 7.4): 1.73
ACD/BCF (pH 7.4): 3.82
ACD/KOC (pH 7.4): 23.24
Polar Surface Area: 55 Å2
Polarizability: 45.9±0.5 10-24cm3
Surface Tension: 39.8±7.0 dyne/cm
Molar Volume: 352.4±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  534.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  228.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-013  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  20.75
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42.532 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-020  atm-m3/mole
   Group Method:   1.14E-017  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.752E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -18.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.814
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8347
   Biowin2 (Non-Linear Model)     :   0.6161
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0991  (months      )
   Biowin4 (Primary Survey Model) :   3.1113  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1832
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5375
 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):  2.24E-009 Pa (1.68E-011 mm Hg)
  Log Koa (Koawin est  ): 21.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+003 
       Octanol/air (Koa) model:  1.6E+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 = 315.4367 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.414 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1.825E+004
      Log Koc:  4.261 

 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 = 0.705 (BCF = 5.07)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-017 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:  1.02E+014  hours   (4.25E+012 days)
    Half-Life from Model Lake : 1.113E+015  hours   (4.637E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       4.29e-006       0.814        1000       
   Water     8.8             1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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