ChemSpider 2D Image | 2-tert-butyl-5-nitro-1H-indole | C12H14N2O2

2-tert-butyl-5-nitro-1H-indole

  • Molecular FormulaC12H14N2O2
  • Average mass218.252 Da
  • Monoisotopic mass218.105530 Da
  • ChemSpider ID8760289

More details:

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

174274-85-2 [RN]
1H-Indole, 2-(1,1-dimethylethyl)-5-nitro- [ACD/Index Name]
2-(2-Methyl-2-propanyl)-5-nitro-1H-indol [German] [ACD/IUPAC Name]
2-(2-Methyl-2-propanyl)-5-nitro-1H-indole [ACD/IUPAC Name]
2-(2-Méthyl-2-propanyl)-5-nitro-1H-indole [French] [ACD/IUPAC Name]
2-(tert-Butyl)-5-nitro-1H-indole
2-tert-butyl-5-nitro-1H-indole
(2S,3R)-tert-butyl 6-oxo-2,3-diphenylmorpholine-4-carboxylate;(2S,3R)-N-Boc-6-oxo-2,3-diphenylmorpholine
[174274-85-2] [RN]
1H-Indole,2-(1,1-dimethylethyl)-5-nitro-
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.2±0.1 g/cm3
    Boiling Point: 377.0±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.0±3.0 kJ/mol
    Flash Point: 181.8±22.3 °C
    Index of Refraction: 1.621
    Molar Refractivity: 63.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 4.13
    ACD/BCF (pH 5.5): 806.48
    ACD/KOC (pH 5.5): 4189.30
    ACD/LogD (pH 7.4): 4.13
    ACD/BCF (pH 7.4): 806.48
    ACD/KOC (pH 7.4): 4189.30
    Polar Surface Area: 62 Å2
    Polarizability: 25.2±0.5 10-24cm3
    Surface Tension: 47.8±3.0 dyne/cm
    Molar Volume: 180.4±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) =  1.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  518.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.88E-013  (Modified Grain method)
    Subcooled liquid VP: 4.89E-011 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):  1549
       log Kow used: 1.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  26.148 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.50E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.227E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.58  (KowWin est)
  Log Kaw used:  -15.991  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.571
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4592
   Biowin2 (Non-Linear Model)     :   0.1385
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5025  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3780  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1523
   Biowin6 (MITI Non-Linear Model):   0.0684
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5563
 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):  6.52E-009 Pa (4.89E-011 mm Hg)
  Log Koa (Koawin est  ): 17.571
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  460 
       Octanol/air (Koa) model:  9.14E+004 
   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 =  54.0286 E-12 cm3/molecule-sec
      Half-Life =     0.198 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.376 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    :  3.511E+004
      Log Koc:  4.545 

 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 = 0.518 (BCF = 3.295)
       log Kow used: 1.58 (estimated)

 Volatilization from Water:
    Henry LC:  2.5E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.468E+014  hours   (1.445E+013 days)
    Half-Life from Model Lake : 3.783E+015  hours   (1.576E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.00  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       7.38e-007       4.75         1000       
   Water     31.3            900          1000       
   Soil      68.6            1.8e+003     1000       
   Sediment  0.083           8.1e+003     0          
     Persistence Time: 1.22e+003 hr

    Click to predict properties on the Chemicalize site


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