ChemSpider 2D Image | 6,9-Bis{[2-(1-pyrrolidinyl)ethyl]amino}benzo[g]isoquinoline-5,10-dione | C25H31N5O2

6,9-Bis{[2-(1-pyrrolidinyl)ethyl]amino}benzo[g]isoquinoline-5,10-dione

  • Molecular FormulaC25H31N5O2
  • Average mass433.546 Da
  • Monoisotopic mass433.247772 Da
  • ChemSpider ID189885

More details:

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

6,9-Bis{[2-(1-pyrrolidinyl)ethyl]amino}benzo[g]isochinolin-5,10-dion [German] [ACD/IUPAC Name]
6,9-Bis{[2-(1-pyrrolidinyl)éthyl]amino}benzo[g]isoquinoléine-5,10-dione [French] [ACD/IUPAC Name]
6,9-Bis{[2-(1-pyrrolidinyl)ethyl]amino}benzo[g]isoquinoline-5,10-dione [ACD/IUPAC Name]
6,9-bis{[2-(pyrrolidin-1-yl)ethyl]amino}benzo[g]isoquinoline-5,10-dione
Benz(g)isoquinoline-5,10-dione, 6,9-bis((2-(1-pyrrolidinyl)ethyl)amino)-
Benz[g]isoquinoline-5,10-dione, 6,9-bis[[2-(1-pyrrolidinyl)ethyl]amino]- [ACD/Index Name]
144510-91-8 [RN]
1708-53-8 [RN]
6,9-Bis((2-(pyrrolidin-1-yl)ethyl)amino)benzo[g]isoquinoline-5,10-dione
6,9-BIS({[2-(PYRROLIDIN-1-YL)ETHYL]AMINO})-5H,10H-BENZO[G]ISOQUINOLINE-5,10-DIONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BBR 2809 [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: 675.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.2±3.0 kJ/mol
Flash Point: 362.4±31.5 °C
Index of Refraction: 1.669
Molar Refractivity: 125.3±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): -1.37
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.33
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 78 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 335.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  593.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  256.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.22E-013  (Modified Grain method)
    Subcooled liquid VP: 1.08E-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):  0.3868
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1548.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.55E-025  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.749E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -22.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  26.772
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4778
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2024  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3663  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4642
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3453
 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):  1.44E-008 Pa (1.08E-010 mm Hg)
  Log Koa (Koawin est  ): 26.772
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  208 
       Octanol/air (Koa) model:  1.45E+014 
   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 = 232.7002 E-12 cm3/molecule-sec
      Half-Life =     0.046 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.552 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    :  5.201E+004
      Log Koc:  4.716 

 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 = 1.694 (BCF = 49.47)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  6.55E-025 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.861E+021  hours   (7.755E+019 days)
    Half-Life from Model Lake :  2.03E+022  hours   (8.46E+020 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       1.55e-014       1.1          1000       
   Water     3.86            4.32e+003    1000       
   Soil      93.4            8.64e+003    1000       
   Sediment  2.79            3.89e+004    0          
     Persistence Time: 8.28e+003 hr

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