ChemSpider 2D Image | 2-[2-(7-Ethyl-2-methyl-1H-indol-3-yl)ethyl]-5-(3-nitrophenoxy)-1H-isoindole-1,3(2H)-dione | C27H23N3O5

2-[2-(7-Ethyl-2-methyl-1H-indol-3-yl)ethyl]-5-(3-nitrophenoxy)-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC27H23N3O5
  • Average mass469.489 Da
  • Monoisotopic mass469.163757 Da
  • ChemSpider ID1238384

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-(7-ethyl-2-methyl-1H-indol-3-yl)ethyl]-5-(3-nitrophenoxy)- [ACD/Index Name]
2-[2-(7-Ethyl-2-methyl-1H-indol-3-yl)ethyl]-5-(3-nitrophenoxy)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(7-Ethyl-2-methyl-1H-indol-3-yl)ethyl]-5-(3-nitrophenoxy)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(7-Éthyl-2-méthyl-1H-indol-3-yl)éthyl]-5-(3-nitrophénoxy)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(7-Ethyl-2-methyl-1H-indol-3-yl)-ethyl]-5-(3-nitro-phenoxy)-isoindole-1,3-dione
2-[2-(7-ethyl-2-methylindol-3-yl)ethyl]-5-(3-nitrophenoxy)benzo[c]azoline-1,3-dione

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

A3510/0148711 [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: 681.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.9±3.0 kJ/mol
Flash Point: 365.7±31.5 °C
Index of Refraction: 1.685
Molar Refractivity: 131.1±0.3 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 6.16
ACD/BCF (pH 5.5): 28552.59
ACD/KOC (pH 5.5): 53818.88
ACD/LogD (pH 7.4): 6.16
ACD/BCF (pH 7.4): 28552.81
ACD/KOC (pH 7.4): 53819.29
Polar Surface Area: 108 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 64.0±3.0 dyne/cm
Molar Volume: 344.8±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) =  7.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  737.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  323.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.21E-018  (Modified Grain method)
    Subcooled liquid VP: 1.68E-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):  0.000306
       log Kow used: 7.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  8.6536e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.456E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.23  (KowWin est)
  Log Kaw used:  -14.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.877
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5149
   Biowin2 (Non-Linear Model)     :   0.1009
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7094  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9335  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.6149
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8232
 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):  2.24E-012 Pa (1.68E-014 mm Hg)
  Log Koa (Koawin est  ): 21.877
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.34E+006 
       Octanol/air (Koa) model:  1.85E+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 = 223.9584 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.573 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    :  6.209E+005
      Log Koc:  5.793 

 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 = 4.496 (BCF = 3.131e+004)
       log Kow used: 7.23 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.298E+013  hours   (9.576E+011 days)
    Half-Life from Model Lake : 2.507E+014  hours   (1.045E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              93.92  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.14  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       0.00288         1.15         1000       
   Water     0.73            4.32e+003    1000       
   Soil      45.7            8.64e+003    1000       
   Sediment  53.6            3.89e+004    0          
     Persistence Time: 1.2e+004 hr

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