ChemSpider 2D Image | MFCD00808827 | C15H16N4O3

MFCD00808827

  • Molecular FormulaC15H16N4O3
  • Average mass300.313 Da
  • Monoisotopic mass300.122253 Da
  • ChemSpider ID654946

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

1-(3,4-Dihydro-1(2H)-chinolinyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethanon [German] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinoléinyl)-2-(5-méthyl-3-nitro-1H-pyrazol-1-yl)éthanone [French] [ACD/IUPAC Name]
1-(3,4-Dihydro-1(2H)-quinolinyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)ethanone [ACD/IUPAC Name]
1-(3,4-Dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitro-pyrazol-1-yl)-ethanone
1-[(5-methyl-3-nitro-1H-pyrazol-1-yl)acetyl]-1,2,3,4-tetrahydroquinoline
352024-58-9 [RN]
Ethanone, 1-(3,4-dihydro-1(2H)-quinolinyl)-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)- [ACD/Index Name]
MFCD00808827
1-({3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-1,2,3,4-tetrahydroquinoline
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/36748027 [DBID]
BAS 00414790 [DBID]
MLS000562383 [DBID]
SMR000174946 [DBID]
ZINC00196099 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 569.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.4±3.0 kJ/mol
Flash Point: 298.1±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: 2.72
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.09
ACD/KOC (pH 5.5): 339.44
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.09
ACD/KOC (pH 7.4): 339.45
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) =  2.61

 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):  29.33
       log Kow used: 2.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  415.02 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]:  1.013E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.61  (KowWin est)
  Log Kaw used:  -10.809  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.419
      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)    :  -0.1265
   Biowin6 (MITI Non-Linear Model):   0.0025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1306
 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  ): 13.419
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0547 
       Octanol/air (Koa) model:  6.44 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.664 
       Mackay model           :  0.814 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.4477 E-12 cm3/molecule-sec
      Half-Life =     0.340 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.081 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    :  848.2
      Log Koc:  2.928 

 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 = 1.311 (BCF = 20.44)
       log Kow used: 2.61 (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:               3.45  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.34  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       7.92e-006       8.16         1000       
   Water     13.5            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  0.143           1.3e+004     0          
     Persistence Time: 2.45e+003 hr




                    

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