ChemSpider 2D Image | 6,9-Bis{[2-(dimethylamino)ethyl]amino}benzo[g]isoquinoline-5,10-dione | C21H27N5O2

6,9-Bis{[2-(dimethylamino)ethyl]amino}benzo[g]isoquinoline-5,10-dione

  • Molecular FormulaC21H27N5O2
  • Average mass381.471 Da
  • Monoisotopic mass381.216461 Da
  • ChemSpider ID189883

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

6,9-Bis{[2-(dimethylamino)ethyl]amino}benzo[g]isochinolin-5,10-dion [German] [ACD/IUPAC Name]
6,9-Bis{[2-(diméthylamino)éthyl]amino}benzo[g]isoquinoléine-5,10-dione [French] [ACD/IUPAC Name]
6,9-Bis{[2-(dimethylamino)ethyl]amino}benzo[g]isoquinoline-5,10-dione [ACD/IUPAC Name]
Benz(g)isoquinoline-5,10-dione, 6,9-bis((2-(dimethylamino)ethyl)amino)-
Benz[g]isoquinoline-5,10-dione, 6,9-bis[[2-(dimethylamino)ethyl]amino]- [ACD/Index Name]
144510-88-3 [RN]
1708-31-2 [RN]
6,9-bis({[2-(dimethylamino)ethyl]amino})-5H,10H-benzo[g]isoquinoline-5,10-dione
6,9-bis({[2-(dimethylamino)ethyl]amino})benzo[g]isoquinoline-5,10-dione
6,9-Bis-(2-dimethylamino-ethylamino)-benzo[g]isoquinoline-5,10-dione
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BBR 2378 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 600.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 89.4±3.0 kJ/mol
Flash Point: 317.1±31.5 °C
Index of Refraction: 1.650
Molar Refractivity: 111.2±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 0.33
ACD/LogD (pH 5.5): -2.10
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.65
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 44.1±0.5 10-24cm3
Surface Tension: 62.4±3.0 dyne/cm
Molar Volume: 304.7±3.0 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) =  2.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.82E-011  (Modified Grain method)
    Subcooled liquid VP: 5.4E-009 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):  24.93
       log Kow used: 2.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  31325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.09E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.691E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.46  (KowWin est)
  Log Kaw used:  -22.351  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.811
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4530
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.3175  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4414  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4654
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.7035
 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):  7.2E-007 Pa (5.4E-009 mm Hg)
  Log Koa (Koawin est  ): 24.811
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.17 
       Octanol/air (Koa) model:  1.59E+012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 206.7909 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.621 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3025
      Log Koc:  3.481 

 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 = 0.355 (BCF = 2.264)
       log Kow used: 2.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.049E+021  hours   (4.371E+019 days)
    Half-Life from Model Lake : 1.144E+022  hours   (4.769E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.99  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.89  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       8.02e-016       1.24         1000       
   Water     12.9            4.32e+003    1000       
   Soil      87              8.64e+003    1000       
   Sediment  0.108           3.89e+004    0          
     Persistence Time: 4.55e+003 hr

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