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Search term: MF = 'C_{12}H_{13}N_{3}O_{3}'
ChemSpider 2D Image | N-[2-(5-Nitro-1H-indol-3-yl)ethyl]acetamide | C12H13N3O3

N-[2-(5-Nitro-1H-indol-3-yl)ethyl]acetamide

  • Molecular FormulaC12H13N3O3
  • Average mass247.250 Da
  • Monoisotopic mass247.095688 Da
  • ChemSpider ID792718

More details:

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

Acetamide, N-[2-(5-nitro-1H-indol-3-yl)ethyl]- [ACD/Index Name]
N-[2-(5-Nitro-1H-indol-3-yl)ethyl]acetamid [German] [ACD/IUPAC Name]
N-[2-(5-Nitro-1H-indol-3-yl)ethyl]acetamide [ACD/IUPAC Name]
N-[2-(5-Nitro-1H-indol-3-yl)éthyl]acétamide [French] [ACD/IUPAC Name]
5-NITRO-N-ACETYLTRYPTAMINE
96735-08-9 [RN]
AC1LILM9
AGN-PC-0JXWC0
CHEMBL443429
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL443429/
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00488399 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 569.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.5±3.0 kJ/mol
    Flash Point: 298.3±27.3 °C
    Index of Refraction: 1.648
    Molar Refractivity: 67.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.44
    ACD/LogD (pH 5.5): 1.73
    ACD/BCF (pH 5.5): 12.23
    ACD/KOC (pH 5.5): 208.96
    ACD/LogD (pH 7.4): 1.73
    ACD/BCF (pH 7.4): 12.23
    ACD/KOC (pH 7.4): 208.96
    Polar Surface Area: 91 Å2
    Polarizability: 26.8±0.5 10-24cm3
    Surface Tension: 59.6±3.0 dyne/cm
    Molar Volume: 185.5±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) =  1.38

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.73E-009  (Modified Grain method)
    Subcooled liquid VP: 1.79E-007 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):  658.8
       log Kow used: 1.38 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  937.25 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.71E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.348E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.38  (KowWin est)
  Log Kaw used:  -13.155  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.535
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5896
   Biowin2 (Non-Linear Model)     :   0.5640
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3541  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5195  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0574
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5029
 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):  2.39E-005 Pa (1.79E-007 mm Hg)
  Log Koa (Koawin est  ): 14.535
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.126 
       Octanol/air (Koa) model:  84.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.82 
       Mackay model           :  0.91 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.4618 E-12 cm3/molecule-sec
      Half-Life =     0.271 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.253 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.865 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4131
      Log Koc:  3.616 

 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 = 0.364 (BCF = 2.314)
       log Kow used: 1.38 (estimated)

 Volatilization from Water:
    Henry LC:  1.71E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.384E+011  hours   (2.243E+010 days)
    Half-Life from Model Lake : 5.873E+012  hours   (2.447E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       1.52e-007       6.5          1000       
   Water     35.1            900          1000       
   Soil      64.8            1.8e+003     1000       
   Sediment  0.0836          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

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