ChemSpider 2D Image | (9E,20E)-6,7,8,17,18,19-Hexahydroquinolino[2',3':12,13][1,4,8,11]tetraazacyclotetradecino[5,6-b]quinoline | C24H22N6

(9E,20E)-6,7,8,17,18,19-Hexahydroquinolino[2',3':12,13][1,4,8,11]tetraazacyclotetradecino[5,6-b]quinoline

  • Molecular FormulaC24H22N6
  • Average mass394.472 Da
  • Monoisotopic mass394.190582 Da
  • ChemSpider ID289965

  • Double-bond stereo - Double-bond stereo

More details:

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

(9E,20E)-6,7,8,17,18,19-Hexahydrochinolino[2',3':12,13][1,4,8,11]tetraazacyclotetradecino[5,6-b]chinolin [German] [ACD/IUPAC Name]
(9E,20E)-6,7,8,17,18,19-Hexahydroquinoléino[2',3':12,13][1,4,8,11]tétraazacyclotétradécino[5,6-b]quinoléine [French] [ACD/IUPAC Name]
(9E,20E)-6,7,8,17,18,19-Hexahydroquinolino[2',3':12,13][1,4,8,11]tetraazacyclotetradecino[5,6-b]quinoline [ACD/IUPAC Name]
[1,4,8,11]Tetraazacyclotetradecino[12,13-b:5,6-b']diquinoline, 6,7,8,17,18,19-hexahydro-, (9E,20E)- [ACD/Index Name]
6,7,8,17,18,19-Hexahydro-5,6,9,16,17,20-hexaaza-cyclotetradeca(1,2-b;8,9-b')dinaphthalene
6,7,8,17,18,19-Hexahydro-5,6,9,16,17,20-hexaaza-cyclotetradeca[1,2-b;8,9-b']dinaphthalene
65183-37-1 [RN]

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

AIDS128865 [DBID]
AIDS-128865 [DBID]
NSC 302380 [DBID]
NSC302380 [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: 693.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.6±3.0 kJ/mol
Flash Point: 373.3±31.5 °C
Index of Refraction: 1.708
Molar Refractivity: 118.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 3.79
ACD/BCF (pH 5.5): 433.29
ACD/KOC (pH 5.5): 2589.80
ACD/LogD (pH 7.4): 3.84
ACD/BCF (pH 7.4): 491.42
ACD/KOC (pH 7.4): 2937.23
Polar Surface Area: 75 Å2
Polarizability: 47.1±0.5 10-24cm3
Surface Tension: 54.1±7.0 dyne/cm
Molar Volume: 304.4±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) =  6.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-013  (Modified Grain method)
    Subcooled liquid VP: 4.71E-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):  0.001326
       log Kow used: 6.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.29244 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.20E-020  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.580E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.19  (KowWin est)
  Log Kaw used:  -18.309  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  24.499
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0922
   Biowin2 (Non-Linear Model)     :   0.0016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0575  (months      )
   Biowin4 (Primary Survey Model) :   3.0618  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6352
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0877
 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):  6.28E-009 Pa (4.71E-011 mm Hg)
  Log Koa (Koawin est  ): 24.499
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  478 
       Octanol/air (Koa) model:  7.74E+011 
   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 = 227.5457 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.564 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    :  1.901E+008
      Log Koc:  8.279 

 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 = 4.068 (BCF = 1.168e+004)
       log Kow used: 6.19 (estimated)

 Volatilization from Water:
    Henry LC:  1.2E-020 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.69E+016  hours   (4.038E+015 days)
    Half-Life from Model Lake : 1.057E+018  hours   (4.405E+016 days)

 Removal In Wastewater Treatment:
    Total removal:              92.81  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.04  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       1.02e-009       1.13         1000       
   Water     2               1.44e+003    1000       
   Soil      47.7            2.88e+003    1000       
   Sediment  50.3            1.3e+004     0          
     Persistence Time: 5.51e+003 hr

Click to predict properties on the Chemicalize site


Advertisement