ChemSpider 2D Image | 3-[2-Nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-2-phenyl-1H-indol-1-ol | C25H24N2O6

3-[2-Nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-2-phenyl-1H-indol-1-ol

  • Molecular FormulaC25H24N2O6
  • Average mass448.468 Da
  • Monoisotopic mass448.163422 Da
  • ChemSpider ID3727252

More details:






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

1H-Indole, 1-hydroxy-3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-2-phenyl- [ACD/Index Name]
3-[2-Nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-2-phenyl-1H-indol-1-ol [ACD/IUPAC Name]
3-[2-Nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-2-phenyl-1H-indol-1-ol [German] [ACD/IUPAC Name]
3-[2-Nitro-1-(3,4,5-triméthoxyphényl)éthyl]-2-phényl-1H-indol-1-ol [French] [ACD/IUPAC Name]
1-hydroxy-3-[(1R)-2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-2-phenylindole
1-hydroxy-3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-2-phenylindole
3-[2-nitro-1-(3,4,5-trimethoxyphenyl)ethyl]-2-phenylindol-1-ol
379253-42-6 [RN]
AC1NCEOB
AGN-PC-0JZT6O
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/40826343 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 683.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 103.9±3.0 kJ/mol
Flash Point: 367.4±34.3 °C
Index of Refraction: 1.610
Molar Refractivity: 121.6±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 1
ACD/LogP: 5.19
ACD/LogD (pH 5.5): 4.17
ACD/BCF (pH 5.5): 860.56
ACD/KOC (pH 5.5): 4360.00
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 310.88
ACD/KOC (pH 7.4): 1575.06
Polar Surface Area: 99 Å2
Polarizability: 48.2±0.5 10-24cm3
Surface Tension: 47.4±7.0 dyne/cm
Molar Volume: 350.9±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) =  4.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  608.18  (Adapted Stein & Brown method)
    Melting Pt (deg C):  263.13  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.38E-015  (Modified Grain method)
    Subcooled liquid VP: 3.4E-012 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):  0.06595
       log Kow used: 4.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.027369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.498E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1125
   Biowin2 (Non-Linear Model)     :   0.9969
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9809  (months      )
   Biowin4 (Primary Survey Model) :   3.3684  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0949
   Biowin6 (MITI Non-Linear Model):   0.0124
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2445
 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):  4.53E-010 Pa (3.4E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.62E+003 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 403.0304 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.108 Min
   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    :  1.621E+007
      Log Koc:  7.210 

 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 = 2.883 (BCF = 763.4)
       log Kow used: 4.65 (estimated)

 Volatilization from Water:
    Henry LC:  7.5E-014 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 1.654E+010  hours   (6.89E+008 days)
    Half-Life from Model Lake : 1.804E+011  hours   (7.516E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              63.62  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.05  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       0.014           0.637        1000       
   Water     10.7            1.44e+003    1000       
   Soil      74.4            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

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