ChemSpider 2D Image | LY-293,284 | C19H26N2O

LY-293,284

  • Molecular FormulaC19H26N2O
  • Average mass298.422 Da
  • Monoisotopic mass298.204498 Da
  • ChemSpider ID116875

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-[(4R)-4-(Dipropylamino)-1,3,4,5-tetrahydrobenz[cd]indol-6-yl]ethanone
1-[(4R)-4-(Dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-yl]ethanon [German] [ACD/IUPAC Name]
1-[(4R)-4-(Dipropylamino)-1,3,4,5-tetrahydrobenzo[cd]indol-6-yl]ethanone [ACD/IUPAC Name]
1-[(4R)-4-(Dipropylamino)-1,3,4,5-tétrahydrobenzo[cd]indol-6-yl]éthanone [French] [ACD/IUPAC Name]
141318-62-9 [RN]
Ethanone, 1-[(4R)-4-(dipropylamino)-1,3,4,5-tetrahydrobenz[cd]indol-6-yl]- [ACD/Index Name]
LY-293,284 [Wiki]
LY293284
1-(4-Dipropylamino-1,3,4,5-tetrahydro-benzo[cd]indol-6-yl)-ethanone
1-[(6R)-6-(dipropylamino)-2-azatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-9-yl]ethan-1-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

LY 293284 [DBID]
LY-293284 [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: 478.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.2±3.0 kJ/mol
Flash Point: 243.0±28.7 °C
Index of Refraction: 1.595
Molar Refractivity: 91.1±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.90
ACD/LogD (pH 5.5): 0.90
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.10
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 7.66
ACD/KOC (pH 7.4): 44.08
Polar Surface Area: 36 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 268.0±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) =  3.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  432.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  171.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.31E-006 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):  6.507
       log Kow used: 3.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  16.063 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.390E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.73  (KowWin est)
  Log Kaw used:  -10.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5164
   Biowin2 (Non-Linear Model)     :   0.0600
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1127  (months      )
   Biowin4 (Primary Survey Model) :   2.9699  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0182
   Biowin6 (MITI Non-Linear Model):   0.0129
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2558
 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):  0.000175 Pa (1.31E-006 mm Hg)
  Log Koa (Koawin est  ): 13.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0172 
       Octanol/air (Koa) model:  18.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.383 
       Mackay model           :  0.579 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 319.6956 E-12 cm3/molecule-sec
      Half-Life =     0.033 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.089 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.641E+004
      Log Koc:  4.667 

 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 = 1.330 (BCF = 21.37)
       log Kow used: 3.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.714E+008  hours   (2.381E+007 days)
    Half-Life from Model Lake : 6.234E+009  hours   (2.597E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              19.41  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.17  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       1.52e-005       0.803        1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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