ChemSpider 2D Image | N-[2-(2,7-Dimethyl-1H-indol-3-yl)ethyl]-1-nitro-9,10-dioxo-9,10-dihydro-2-anthracenecarboxamide | C27H21N3O5

N-[2-(2,7-Dimethyl-1H-indol-3-yl)ethyl]-1-nitro-9,10-dioxo-9,10-dihydro-2-anthracenecarboxamide

  • Molecular FormulaC27H21N3O5
  • Average mass467.473 Da
  • Monoisotopic mass467.148132 Da
  • ChemSpider ID2866851

More details:

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

2-Anthracenecarboxamide, N-[2-(2,7-dimethyl-1H-indol-3-yl)ethyl]-9,10-dihydro-1-nitro-9,10-dioxo- [ACD/Index Name]
N-[2-(2,7-Dimethyl-1H-indol-3-yl)ethyl]-1-nitro-9,10-dioxo-9,10-dihydro-2-anthracencarboxamid [German] [ACD/IUPAC Name]
N-[2-(2,7-Dimethyl-1H-indol-3-yl)ethyl]-1-nitro-9,10-dioxo-9,10-dihydro-2-anthracenecarboxamide [ACD/IUPAC Name]
N-[2-(2,7-Diméthyl-1H-indol-3-yl)éthyl]-1-nitro-9,10-dioxo-9,10-dihydro-2-anthracènecarboxamide [French] [ACD/IUPAC Name]
1-Nitro-9,10-dioxo-9,10-dihydro-anthracene-2-carboxylic acid [2-(2,7-dimethyl-1H-indol-3-yl)-ethyl]-amide
N-[2-(2,7-dimethyl-1H-indol-3-yl)ethyl]-1-nitro-9,10-dioxo-9,10-dihydroanthracene-2-carboxamide
N-[2-(2,7-dimethylindol-3-yl)ethyl](1-nitro-9,10-dioxo(2-anthryl))carboxamide

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

A2891/0121776 [DBID]
MLS000519547 [DBID]
SMR000129965 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 729.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 106.5±3.0 kJ/mol
Flash Point: 394.9±32.9 °C
Index of Refraction: 1.707
Molar Refractivity: 129.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.26
ACD/LogD (pH 5.5): 4.66
ACD/BCF (pH 5.5): 2043.57
ACD/KOC (pH 5.5): 8150.27
ACD/LogD (pH 7.4): 4.66
ACD/BCF (pH 7.4): 2043.58
ACD/KOC (pH 7.4): 8150.33
Polar Surface Area: 125 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 68.8±3.0 dyne/cm
Molar Volume: 333.5±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) =  5.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  740.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  324.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.58E-018  (Modified Grain method)
    Subcooled liquid VP: 1.36E-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):  0.0004682
       log Kow used: 5.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002116 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.43E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.331E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.73  (KowWin est)
  Log Kaw used:  -20.003  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.733
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6078
   Biowin2 (Non-Linear Model)     :   0.0678
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6728  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0203  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3535
   Biowin6 (MITI Non-Linear Model):   0.0001
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4279
 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):  1.81E-012 Pa (1.36E-014 mm Hg)
  Log Koa (Koawin est  ): 25.733
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+006 
       Octanol/air (Koa) model:  1.33E+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 = 212.4399 E-12 cm3/molecule-sec
      Half-Life =     0.050 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.604 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    :  1.259E+005
      Log Koc:  5.100 

 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 = 2.871 (BCF = 742.8)
       log Kow used: 5.73 (estimated)

 Volatilization from Water:
    Henry LC:  2.43E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.209E+018  hours   (2.171E+017 days)
    Half-Life from Model Lake : 5.683E+019  hours   (2.368E+018 days)

 Removal In Wastewater Treatment:
    Total removal:              90.58  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.82  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       4.81e-008       1.21         1000       
   Water     1.57            4.32e+003    1000       
   Soil      65.6            8.64e+003    1000       
   Sediment  32.8            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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