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Search term: GRJZAZKUTCLORK-VQHVLOKHSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1-Methyl-3-[(1E)-2-nitro-1-propen-1-yl]-1H-indole | C12H12N2O2

1-Methyl-3-[(1E)-2-nitro-1-propen-1-yl]-1H-indole

  • Molecular FormulaC12H12N2O2
  • Average mass216.236 Da
  • Monoisotopic mass216.089874 Da
  • ChemSpider ID4448636

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Indole, 1-methyl-3-[(1E)-2-nitro-1-propen-1-yl]- [ACD/Index Name]
1-Methyl-3-[(1E)-2-nitro-1-propen-1-yl]-1H-indol [German] [ACD/IUPAC Name]
1-Methyl-3-[(1E)-2-nitro-1-propen-1-yl]-1H-indole [ACD/IUPAC Name]
1-Méthyl-3-[(1E)-2-nitro-1-propén-1-yl]-1H-indole [French] [ACD/IUPAC Name]
110999-33-2 [RN]
1-Methyl-3-(2-nitro-propenyl)-1H-indole
1-methyl-3-[(1E)-2-nitroprop-1-en-1-yl]-1H-indole
1-METHYL-3-[(1E)-2-NITROPROP-1-EN-1-YL]INDOLE
3-((1E)-2-nitroprop-1-enyl)-1-methylindole

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

A0998/0046691 [DBID]
ZINC04645041 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 387.8±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 188.3±20.9 °C
Index of Refraction: 1.592
Molar Refractivity: 62.0±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): 2.94
ACD/BCF (pH 5.5): 100.54
ACD/KOC (pH 5.5): 943.82
ACD/LogD (pH 7.4): 2.94
ACD/BCF (pH 7.4): 100.54
ACD/KOC (pH 7.4): 943.82
Polar Surface Area: 51 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 44.3±7.0 dyne/cm
Molar Volume: 183.2±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) =  1.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.36E-013  (Modified Grain method)
    Subcooled liquid VP: 9.37E-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):  1744
       log Kow used: 1.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  61.225 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.01E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.370E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.53  (KowWin est)
  Log Kaw used:  -15.384  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.914
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6441
   Biowin2 (Non-Linear Model)     :   0.4809
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7191  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5343  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1047
   Biowin6 (MITI Non-Linear Model):   0.0561
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3114
 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):  1.25E-008 Pa (9.37E-011 mm Hg)
  Log Koa (Koawin est  ): 16.914
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  240 
       Octanol/air (Koa) model:  2.01E+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 = 197.1961 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.651 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   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    :  3.437E+004
      Log Koc:  4.536 

 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 = 0.481 (BCF = 3.028)
       log Kow used: 1.53 (estimated)

 Volatilization from Water:
    Henry LC:  1.01E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.544E+013  hours   (3.56E+012 days)
    Half-Life from Model Lake : 9.321E+014  hours   (3.884E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.98  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.89  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       1.55e-006       0.791        1000       
   Water     32.3            900          1000       
   Soil      67.6            1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.2e+003 hr

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