ChemSpider 2D Image | 1-(2-Methyl-2,3-dihydro-1H-indol-1-yl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethanone | C15H16N4O3

1-(2-Methyl-2,3-dihydro-1H-indol-1-yl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethanone

  • Molecular FormulaC15H16N4O3
  • Average mass300.313 Da
  • Monoisotopic mass300.122253 Da
  • ChemSpider ID2582018

More details:

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

1-(2-Methyl-2,3-dihydro-1H-indol-1-yl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(2-Methyl-2,3-dihydro-1H-indol-1-yl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethanone [ACD/IUPAC Name]
1-(2-Méthyl-2,3-dihydro-1H-indol-1-yl)-2-(5-méthyl-3-nitro-1H-pyrazol-1-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 1-(2,3-dihydro-2-methyl-1H-indol-1-yl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)- [ACD/Index Name]
1-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-2-methylindoline
1-(2-methyl-2,3-dihydroindol-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
1-(2-Methyl-2,3-dihydro-indol-1-yl)-2-(5-methyl-3-nitro-pyrazol-1-yl)-ethanone
1-(2-methylindolinyl)-2-(5-methyl-3-nitropyrazolyl)ethan-1-one
1-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
2-methyl-1-[(5-methyl-3-nitro-1H-pyrazol-1-yl)acetyl]indoline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/14002003 [DBID]
MLS000705949 [DBID]
SMR000227318 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 549.1±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.9±3.0 kJ/mol
    Flash Point: 285.9±30.1 °C
    Index of Refraction: 1.676
    Molar Refractivity: 81.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.71
    ACD/LogD (pH 5.5): 2.30
    ACD/BCF (pH 5.5): 32.69
    ACD/KOC (pH 5.5): 422.30
    ACD/LogD (pH 7.4): 2.30
    ACD/BCF (pH 7.4): 32.69
    ACD/KOC (pH 7.4): 422.32
    Polar Surface Area: 84 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 57.1±7.0 dyne/cm
    Molar Volume: 215.8±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) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  448.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  188.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.02E-008  (Modified Grain method)
    Subcooled liquid VP: 5.29E-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):  33.9
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  269.12 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.189E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -10.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.349
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6190
   Biowin2 (Non-Linear Model)     :   0.5203
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1620  (months      )
   Biowin4 (Primary Survey Model) :   3.3744  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1531
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9307
 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):  7.05E-005 Pa (5.29E-007 mm Hg)
  Log Koa (Koawin est  ): 13.349
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0425 
       Octanol/air (Koa) model:  5.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.606 
       Mackay model           :  0.773 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.3395 E-12 cm3/molecule-sec
      Half-Life =     0.341 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.689 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  760.3
      Log Koc:  2.881 

 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 = 1.254 (BCF = 17.95)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  3.8E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.67E+009  hours   (1.113E+008 days)
    Half-Life from Model Lake : 2.913E+010  hours   (1.214E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               3.21  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       6.75e-006       8.19         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.7            2.88e+003    1000       
   Sediment  0.131           1.3e+004     0          
     Persistence Time: 2.4e+003 hr

    Click to predict properties on the Chemicalize site


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