ChemSpider 2D Image | 3,4-Dihydro-2(1H)-isoquinolinyl(1-ethyl-4-nitro-1H-pyrazol-5-yl)methanone | C15H16N4O3

3,4-Dihydro-2(1H)-isoquinolinyl(1-ethyl-4-nitro-1H-pyrazol-5-yl)methanone

  • Molecular FormulaC15H16N4O3
  • Average mass300.313 Da
  • Monoisotopic mass300.122253 Da
  • ChemSpider ID924598

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

(3,4-Dihydro-1H-isoquinolin-2-yl)-(2-ethyl-4-nitro-2H-pyrazol-3-yl)-methanone
3,4-Dihydro-2(1H)-isochinolinyl(1-ethyl-4-nitro-1H-pyrazol-5-yl)methanon [German] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinoléinyl(1-éthyl-4-nitro-1H-pyrazol-5-yl)méthanone [French] [ACD/IUPAC Name]
3,4-Dihydro-2(1H)-isoquinolinyl(1-ethyl-4-nitro-1H-pyrazol-5-yl)methanone [ACD/IUPAC Name]
Methanone, (3,4-dihydro-2(1H)-isoquinolinyl)(1-ethyl-4-nitro-1H-pyrazol-5-yl)- [ACD/Index Name]
2-({1-ethyl-4-nitro-1H-pyrazol-5-yl}carbonyl)-1,2,3,4-tetrahydroisoquinoline
3,4-dihydro-1H-isoquinolin-2-yl-(2-ethyl-4-nitropyrazol-3-yl)methanone
3,4-dihydroisoquinolin-2(1H)-yl(1-ethyl-4-nitro-1H-pyrazol-5-yl)methanone
489449-69-6 [RN]
AC1LLH1V
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/15359854 [DBID]
BAS 06330922 [DBID]
ZINC00800681 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 532.8±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.0±30.1 °C
    Index of Refraction: 1.674
    Molar Refractivity: 81.3±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.64
    ACD/LogD (pH 5.5): 1.91
    ACD/BCF (pH 5.5): 16.79
    ACD/KOC (pH 5.5): 262.17
    ACD/LogD (pH 7.4): 1.91
    ACD/BCF (pH 7.4): 16.79
    ACD/KOC (pH 7.4): 262.17
    Polar Surface Area: 84 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 59.1±7.0 dyne/cm
    Molar Volume: 216.6±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) =  2.44
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  453.14  (Adapted Stein & Brown method)
        Melting Pt (deg C):  190.71  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  7.52E-009  (Modified Grain method)
        Subcooled liquid VP: 4.11E-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):  41.43
           log Kow used: 2.44 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  116.96 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Neutral Organics
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   3.21E-014  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.173E-011 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  2.44  (KowWin est)
      Log Kaw used:  -11.882  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  14.322
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.5644
       Biowin2 (Non-Linear Model)     :   0.3785
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.2369  (months      )
       Biowin4 (Primary Survey Model) :   3.4430  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :  -0.2430
       Biowin6 (MITI Non-Linear Model):   0.0013
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.7257
     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):  5.48E-005 Pa (4.11E-007 mm Hg)
      Log Koa (Koawin est  ): 14.322
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  0.0547 
           Octanol/air (Koa) model:  51.5 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.664 
           Mackay model           :  0.814 
           Octanol/air (Koa) model:  1 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  34.5600 E-12 cm3/molecule-sec
          Half-Life =     0.309 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     3.714 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.739 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1666
          Log Koc:  3.222 
    
     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 = 1.175 (BCF = 14.97)
           log Kow used: 2.44 (estimated)
    
     Volatilization from Water:
        Henry LC:  3.21E-014 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River: 3.161E+010  hours   (1.317E+009 days)
        Half-Life from Model Lake : 3.448E+011  hours   (1.437E+010 days)
    
     Removal In Wastewater Treatment:
        Total removal:               2.94  percent
        Total biodegradation:        0.10  percent
        Total sludge adsorption:     2.84  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       7.09e-007       7.43         1000       
       Water     15.4            1.44e+003    1000       
       Soil      84.5            2.88e+003    1000       
       Sediment  0.118           1.3e+004     0          
         Persistence Time: 2.32e+003 hr
    
    
    
    
                        

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