ChemSpider 2D Image | 13-[3-(Dimethylamino)propyl]benzo[g]isochromeno[4,3-b]indol-5(13H)-one | C24H22N2O2

13-[3-(Dimethylamino)propyl]benzo[g]isochromeno[4,3-b]indol-5(13H)-one

  • Molecular FormulaC24H22N2O2
  • Average mass370.444 Da
  • Monoisotopic mass370.168121 Da
  • ChemSpider ID326777

More details:






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

13-[3-(Dimethylamino)propyl]benzo[g]isochromeno[4,3-b]indol-5(13H)-on [German] [ACD/IUPAC Name]
13-[3-(Dimethylamino)propyl]benzo[g]isochromeno[4,3-b]indol-5(13H)-one [ACD/IUPAC Name]
13-[3-(Diméthylamino)propyl]benzo[g]isochroméno[4,3-b]indol-5(13H)-one [French] [ACD/IUPAC Name]
Benzo[g][2]benzopyrano[4,3-b]indol-5(13H)-one, 13-[3-(dimethylamino)propyl]- [ACD/Index Name]
{Benzo[g][2]benzopyrano[4,3-b]indol-5-one,} 5, {13-dihydro-13-[3-(dimethylamino)propyl]-,} monohydrochloride
Benzo[g][2]benzopyrano[4,3-b]indol-5-one, 5, 13-dihydro-13-[3-(dimethylamino)propyl]-, monohydrochloride

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

AIDS157342 [DBID]
AIDS-157342 [DBID]
NCI60_012839 [DBID]
NCIStruc1_001838 [DBID]
NCIStruc2_001931 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 590.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.1±3.0 kJ/mol
Flash Point: 311.0±25.4 °C
Index of Refraction: 1.656
Molar Refractivity: 110.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.61
ACD/LogD (pH 5.5): 2.48
ACD/BCF (pH 5.5): 8.30
ACD/KOC (pH 5.5): 21.46
ACD/LogD (pH 7.4): 3.43
ACD/BCF (pH 7.4): 74.08
ACD/KOC (pH 7.4): 191.60
Polar Surface Area: 34 Å2
Polarizability: 43.7±0.5 10-24cm3
Surface Tension: 47.0±7.0 dyne/cm
Molar Volume: 299.8±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  571.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  245.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.65E-012  (Modified Grain method)
    Subcooled liquid VP: 4.11E-010 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):  1.526
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11953 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.34E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.270E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -10.261  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.221
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5401
   Biowin2 (Non-Linear Model)     :   0.4025
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2659  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2542  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1002
   Biowin6 (MITI Non-Linear Model):   0.0174
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1024
 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):  5.48E-008 Pa (4.11E-010 mm Hg)
  Log Koa (Koawin est  ): 14.221
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  54.7 
       Octanol/air (Koa) model:  40.8 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.6480 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.038 Hrs
   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    :  1.58E+006
      Log Koc:  6.199 

 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 = 2.350 (BCF = 223.7)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.34E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  8.41E+008  hours   (3.504E+007 days)
    Half-Life from Model Lake : 9.174E+009  hours   (3.823E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.0239          2.08         1000       
   Water     12.7            900          1000       
   Soil      84.6            1.8e+003     1000       
   Sediment  2.72            8.1e+003     0          
     Persistence Time: 1.58e+003 hr




                    

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