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

More details:






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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