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Search term: PAKARQQDNVQIHJ-XODNFHPESA-N (Found by InChIKey (full match))

ChemSpider 2D Image | 11-[(3E)-3-(9-Acridinylimino)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one | C27H26N4O2

11-[(3E)-3-(9-Acridinylimino)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

  • Molecular FormulaC27H26N4O2
  • Average mass438.521 Da
  • Monoisotopic mass438.205566 Da
  • ChemSpider ID2731588
  • Double-bond stereo - Double-bond stereo


More details:






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

1,5-Methano-8H-pyrido[1,2-a][1,5]diazocin-8-one, 3-[(3E)-3-(9-acridinylimino)-2-hydroxypropyl]-1,2,3,4,5,6-hexahydro- [ACD/Index Name]
11-[(3E)-3-(9-Acridinylimino)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-on [German] [ACD/IUPAC Name]
11-[(3E)-3-(9-Acridinylimino)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one [ACD/IUPAC Name]
11-[(3E)-3-(9-Acridinylimino)-2-hydroxypropyl]-7,11-diazatricyclo[7.3.1.02,7]tridéca-2,4-dién-6-one [French] [ACD/IUPAC Name]
11-((3E)-4-acridin-9-yl-2-hydroxy-4-azabut-3-enyl)-7,11-diazatricyclo[7.3.1.0< 2,7>]trideca-2,4-dien-6-one
11-((3E)-4-acridin-9-yl-2-hydroxy-4-azabut-3-enyl)-7,11-diazatricyclo[7.3.1.0<2,7>]trideca-2,4-dien-6-one

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

Density: 1.4±0.1 g/cm3
Boiling Point: 758.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.7 mmHg at 25°C
Enthalpy of Vaporization: 116.0±3.0 kJ/mol
Flash Point: 412.7±32.9 °C
Index of Refraction: 1.724
Molar Refractivity: 127.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.89
ACD/LogD (pH 5.5): 0.19
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 71.85
ACD/KOC (pH 7.4): 525.43
Polar Surface Area: 69 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 58.1±7.0 dyne/cm
Molar Volume: 321.3±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) =  2.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  646.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.35E-018  (Modified Grain method)
    Subcooled liquid VP: 4.97E-015 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):  1.668
       log Kow used: 2.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8724 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.17E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.543E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.24  (KowWin est)
  Log Kaw used:  -20.320  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.560
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7024
   Biowin2 (Non-Linear Model)     :   0.1635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0810  (months      )
   Biowin4 (Primary Survey Model) :   3.2619  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2534
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3648
 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):  6.63E-013 Pa (4.97E-015 mm Hg)
  Log Koa (Koawin est  ): 22.560
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.53E+006 
       Octanol/air (Koa) model:  8.91E+009 
   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 = 199.5860 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.643 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.265000 E-17 cm3/molecule-sec
      Half-Life =     0.218 Days (at 7E11 mol/cm3)
      Half-Life =      5.224 Hrs
   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    :  1.822E+006
      Log Koc:  6.261 

 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 = 0.375 (BCF = 2.372)
       log Kow used: 2.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.17E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.048E+019  hours   (4.366E+017 days)
    Half-Life from Model Lake : 1.143E+020  hours   (4.763E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               2.54  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.44  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       2.7e-007        1.03         1000       
   Water     18.5            1.44e+003    1000       
   Soil      81.4            2.88e+003    1000       
   Sediment  0.101           1.3e+004     0          
     Persistence Time: 2.13e+003 hr




                    

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