ChemSpider 2D Image | 2,7-Bis[3-(dimethylamino)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone | C24H28N4O4

2,7-Bis[3-(dimethylamino)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone

  • Molecular FormulaC24H28N4O4
  • Average mass436.504 Da
  • Monoisotopic mass436.211060 Da
  • ChemSpider ID138579

More details:

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

2,7-Bis[3-(dimethylamino)propyl]benzo[lmn][3,8]phenanthrolin-1,3,6,8(2H,7H)-tetron [German] [ACD/IUPAC Name]
2,7-Bis[3-(dimethylamino)propyl]benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone [ACD/IUPAC Name]
2,7-Bis[3-(diméthylamino)propyl]benzo[lmn][3,8]phénanthroline-1,3,6,8(2H,7H)-tétrone [French] [ACD/IUPAC Name]
Benzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetrone, 2,7-bis[3-(dimethylamino)propyl]- [ACD/Index Name]
2,7-bis-(3-dimethylamino-propyl)-benzo[lmn][3,8]phenanthroline-1,3,6,8-tetraone
3436-54-2 [RN]
CHEMBL287201
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL287201/

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

Density: 1.3±0.1 g/cm3
Boiling Point: 607.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.3±3.0 kJ/mol
Flash Point: 263.0±22.5 °C
Index of Refraction: 1.632
Molar Refractivity: 120.8±0.3 cm3
#H bond acceptors: 8
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -2.61
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.18
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 81 Å2
Polarizability: 47.9±0.5 10-24cm3
Surface Tension: 57.2±3.0 dyne/cm
Molar Volume: 338.5±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) =  1.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  743.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  326.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.43E-018  (Modified Grain method)
    Subcooled liquid VP: 1.13E-014 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):  5.872
       log Kow used: 1.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  30.034 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.40E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.333E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.62  (KowWin est)
  Log Kaw used:  -21.745  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.365
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1292
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7249  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6420  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4251
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8577
 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):  1.51E-012 Pa (1.13E-014 mm Hg)
  Log Koa (Koawin est  ): 23.365
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.99E+006 
       Octanol/air (Koa) model:  5.69E+010 
   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 = 203.8627 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 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    :  2.096E+005
      Log Koc:  5.321 

 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 = 0.544 (BCF = 3.497)
       log Kow used: 1.62 (estimated)

 Volatilization from Water:
    Henry LC:  4.4E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.78E+020  hours   (1.158E+019 days)
    Half-Life from Model Lake : 3.033E+021  hours   (1.264E+020 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       5.73e-009       1.26         1000       
   Water     34.1            4.32e+003    1000       
   Soil      65.8            8.64e+003    1000       
   Sediment  0.0964          3.89e+004    0          
     Persistence Time: 2.23e+003 hr

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