ChemSpider 2D Image | 3-[1-(4-Isopropylphenyl)-2-nitroethyl]-1-methyl-2-phenyl-1H-indole | C26H26N2O2

3-[1-(4-Isopropylphenyl)-2-nitroethyl]-1-methyl-2-phenyl-1H-indole

  • Molecular FormulaC26H26N2O2
  • Average mass398.497 Da
  • Monoisotopic mass398.199432 Da
  • ChemSpider ID3653400

More details:

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

1H-Indole, 1-methyl-3-[1-[4-(1-methylethyl)phenyl]-2-nitroethyl]-2-phenyl- [ACD/Index Name]
3-[1-(4-Isopropylphenyl)-2-nitroethyl]-1-methyl-2-phenyl-1H-indol [German] [ACD/IUPAC Name]
3-[1-(4-Isopropylphenyl)-2-nitroethyl]-1-methyl-2-phenyl-1H-indole [ACD/IUPAC Name]
3-[1-(4-Isopropylphényl)-2-nitroéthyl]-1-méthyl-2-phényl-1H-indole [French] [ACD/IUPAC Name]
1-methyl-3-[2-nitro-1-(4-propan-2-ylphenyl)ethyl]-2-phenylindole
1-methyl-3-{1-[4-(methylethyl)phenyl]-2-nitroethyl}-2-phenylindole
1-methyl-3-{2-nitro-1-[4-(propan-2-yl)phenyl]ethyl}-2-phenyl-1H-indole
3-[1-(4-Isopropyl-phenyl)-2-nitro-ethyl]-1-methyl-2-phenyl-1H-indole
3-[2-nitro-1-(4-isopropylphenyl)ethyl]-1-methyl-2-phenyl-1H-indole
308298-32-0 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/15126033 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 593.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.5±3.0 kJ/mol
Flash Point: 312.7±30.1 °C
Index of Refraction: 1.609
Molar Refractivity: 121.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 7.34
ACD/LogD (pH 5.5): 6.85
ACD/BCF (pH 5.5): 94866.06
ACD/KOC (pH 5.5): 126951.73
ACD/LogD (pH 7.4): 6.72
ACD/BCF (pH 7.4): 70144.17
ACD/KOC (pH 7.4): 93868.40
Polar Surface Area: 51 Å2
Polarizability: 48.1±0.5 10-24cm3
Surface Tension: 42.8±7.0 dyne/cm
Molar Volume: 350.4±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) =  6.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  700.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  306.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.15E-020  (Modified Grain method)
    Subcooled liquid VP: 8.73E-017 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):  0.02076
       log Kow used: 6.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00010439 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.557E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.06  (KowWin est)
  Log Kaw used:  -17.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  23.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7948
   Biowin2 (Non-Linear Model)     :   0.5717
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1886  (months      )
   Biowin4 (Primary Survey Model) :   3.1392  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3477
   Biowin6 (MITI Non-Linear Model):   0.0021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9995
 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):  1.16E-014 Pa (8.73E-017 mm Hg)
  Log Koa (Koawin est  ): 23.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.58E+008 
       Octanol/air (Koa) model:  6.5E+010 
   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 = 224.4349 E-12 cm3/molecule-sec
      Half-Life =     0.048 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.572 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    :  1.558E+008
      Log Koc:  8.193 

 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 = 3.963 (BCF = 9184)
       log Kow used: 6.06 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.104E+016  hours   (4.6E+014 days)
    Half-Life from Model Lake : 1.204E+017  hours   (5.018E+015 days)

 Removal In Wastewater Treatment:
    Total removal:              92.39  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.62  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       0.00438         1.14         1000       
   Water     2.44            1.44e+003    1000       
   Soil      45.3            2.88e+003    1000       
   Sediment  52.2            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

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