ChemSpider 2D Image | 4-Nitro-2-phenyl-1H-indole | C14H10N2O2

4-Nitro-2-phenyl-1H-indole

  • Molecular FormulaC14H10N2O2
  • Average mass238.241 Da
  • Monoisotopic mass238.074234 Da
  • ChemSpider ID18962787

More details:






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

1H-Indole, 4-nitro-2-phenyl- [ACD/Index Name]
4-Nitro-2-phenyl-1H-indol [German] [ACD/IUPAC Name]
4-Nitro-2-phenyl-1H-indole [ACD/IUPAC Name]
4-Nitro-2-phényl-1H-indole [French] [ACD/IUPAC Name]
(4-Nitro-1H-indol-2-yl)benzene
1H-Indole,4-nitro-2-phenyl-
2-phenyl-4-nitroindole
4-Nitro-2-phenyl-1H-indole|(4-Nitro-1H-indol-2-yl)benzene
4-NITRO-2-PHENYL-1H-INDOLE|4-NITRO-2-PHENYL-1H-INDOLE
4-Nitro-2-phenylindole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09743740 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 477.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.3±3.0 kJ/mol
Flash Point: 242.6±23.2 °C
Index of Refraction: 1.706
Molar Refractivity: 69.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.41
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 943.59
ACD/KOC (pH 5.5): 4687.60
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 943.59
ACD/KOC (pH 7.4): 4687.60
Polar Surface Area: 62 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 60.7±3.0 dyne/cm
Molar Volume: 179.0±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) =  3.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  423.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.67E-008  (Modified Grain method)
    Subcooled liquid VP: 2.25E-006 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):  8.77
       log Kow used: 3.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7326 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.68E-010  atm-m3/mole
   Group Method:   1.31E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.742E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.64  (KowWin est)
  Log Kaw used:  -7.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.600
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4572
   Biowin2 (Non-Linear Model)     :   0.2528
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5251  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4005  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1103
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0187
 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):  0.0003 Pa (2.25E-006 mm Hg)
  Log Koa (Koawin est  ): 11.600
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.0977 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.265 
       Mackay model           :  0.444 
       Octanol/air (Koa) model:  0.887 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.3157 E-12 cm3/molecule-sec
      Half-Life =     0.502 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.021 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.43E+004
      Log Koc:  4.646 

 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 = 2.100 (BCF = 125.9)
       log Kow used: 3.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.31E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.899E+005  hours   (2.874E+004 days)
    Half-Life from Model Lake : 7.526E+006  hours   (3.136E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              16.63  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.42  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       0.0135          12           1000       
   Water     11.6            900          1000       
   Soil      87.2            1.8e+003     1000       
   Sediment  1.17            8.1e+003     0          
     Persistence Time: 1.81e+003 hr




                    

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