ChemSpider 2D Image | FGI-106 | C28H38N6

FGI-106

  • Molecular FormulaC28H38N6
  • Average mass458.642 Da
  • Monoisotopic mass458.315796 Da
  • ChemSpider ID382357

More details:






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

501081-38-5 [RN]
BRT994456W
FGI-106 [Wiki]
FGI-106 FREE BASE
N,N'-Bis[3-(dimethylamino)propyl]-3,9-dimethylchinolino[8,7-h]chinolin-1,7-diamin [German] [ACD/IUPAC Name]
N,N'-Bis[3-(diméthylamino)propyl]-3,9-diméthylquinoléino[8,7-h]quinoléine-1,7-diamine [French] [ACD/IUPAC Name]
N,N'-Bis[3-(dimethylamino)propyl]-3,9-dimethylquinolino[8,7-h]quinoline-1,7-diamine [ACD/IUPAC Name]
Quino[8,7-h]quinoline-1,7-diamine, N1,N7-bis[3-(dimethylamino)propyl]-3,9-dimethyl- [ACD/Index Name]
3-dimethylaminopropyl-[1-(3-dimethylaminopropylamino)-3,9-dimethyl-quinolino[8,7-h]quinolin-7-yl]amine
N,N'-bis(3-dimethylaminopropyl)-3,9-dimethylquinolino[8,7-h]quinoline-1,7-diamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC306365 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 659.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.1±3.0 kJ/mol
Flash Point: 352.9±31.5 °C
Index of Refraction: 1.678
Molar Refractivity: 149.3±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.17
ACD/LogD (pH 5.5): -0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.49
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 59.2±0.5 10-24cm3
Surface Tension: 53.1±3.0 dyne/cm
Molar Volume: 396.3±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):  615.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  266.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.61E-014  (Modified Grain method)
    Subcooled liquid VP: 2.95E-011 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):  0.269
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.0018 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.81E-024  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.483E-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:  -21.706  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.906
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.8968
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.4571  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.5539  (recalcitrant)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.7070
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.3477
 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):  3.93E-009 Pa (2.95E-011 mm Hg)
  Log Koa (Koawin est  ): 25.906
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  763 
       Octanol/air (Koa) model:  1.98E+013 
   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 = 382.8934 E-12 cm3/molecule-sec
      Half-Life =     0.028 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    20.113 Min
   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    :  2.053E+008
      Log Koc:  8.312 

 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 = 2.534 (BCF = 342)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  4.81E-024 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.607E+020  hours   (1.086E+019 days)
    Half-Life from Model Lake : 2.844E+021  hours   (1.185E+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       4.42e-013       0.67         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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