ChemSpider 2D Image | N-[(6,11-Dioxo-6,11-dihydrobenzo[f]pyrido[1,2-a]indol-12-yl)carbonyl]tryptophan | C28H19N3O5

N-[(6,11-Dioxo-6,11-dihydrobenzo[f]pyrido[1,2-a]indol-12-yl)carbonyl]tryptophan

  • Molecular FormulaC28H19N3O5
  • Average mass477.468 Da
  • Monoisotopic mass477.132477 Da
  • ChemSpider ID2554387

More details:

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

N-[(6,11-Dioxo-6,11-dihydrobenzo[f]pyrido[1,2-a]indol-12-yl)carbonyl]tryptophan [German] [ACD/IUPAC Name]
N-[(6,11-Dioxo-6,11-dihydrobenzo[f]pyrido[1,2-a]indol-12-yl)carbonyl]tryptophan [ACD/IUPAC Name]
N-[(6,11-Dioxo-6,11-dihydrobenzo[f]pyrido[1,2-a]indol-12-yl)carbonyl]tryptophane [French] [ACD/IUPAC Name]
Tryptophan, N-[(6,11-dihydro-6,11-dioxobenzo[f]pyrido[1,2-a]indol-12-yl)carbonyl]- [ACD/Index Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.757
Molar Refractivity: 130.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.97
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 1.27
ACD/KOC (pH 5.5): 9.04
ACD/LogD (pH 7.4): -0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 121 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 66.4±7.0 dyne/cm
Molar Volume: 318.3±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  791.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  348.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-019  (Modified Grain method)
    Subcooled liquid VP: 5.56E-016 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):  0.009408
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.012431 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.60E-029  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.479E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -26.508  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  31.088
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8714
   Biowin2 (Non-Linear Model)     :   0.3173
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3346  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6369  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1646
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8570
 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):  7.41E-014 Pa (5.56E-016 mm Hg)
  Log Koa (Koawin est  ): 31.088
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.05E+007 
       Octanol/air (Koa) model:  3.01E+018 
   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 = 215.2556 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.596 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    :  2.149E+004
      Log Koc:  4.332 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  7.6E-029 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.683E+025  hours   (7.014E+023 days)
    Half-Life from Model Lake : 1.836E+026  hours   (7.652E+024 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       2.59e-012       1.19         1000       
   Water     9.78            900          1000       
   Soil      81.4            1.8e+003     1000       
   Sediment  8.8             8.1e+003     0          
     Persistence Time: 2.02e+003 hr

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