ChemSpider 2D Image | 6-(1-Azepanyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione | C23H24N4O2

6-(1-Azepanyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione

  • Molecular FormulaC23H24N4O2
  • Average mass388.462 Da
  • Monoisotopic mass388.189911 Da
  • ChemSpider ID1129481

More details:

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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 2-(3,5-dimethyl-1H-pyrazol-4-yl)-6-(hexahydro-1H-azepin-1-yl)- [ACD/Index Name]
6-(1-Azepanyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
6-(1-Azépanyl)-2-(3,5-diméthyl-1H-pyrazol-4-yl)-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
6-(1-Azepanyl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione
333327-52-9 [RN]
6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
6-(azepan-1-yl)-2-(3,5-dimethyl-1H-pyrazol-4-yl)benzo[de]isoquinoline-1,3-quinone
6-Azepan-1-yl-2-(3,5-dimethyl-1H-pyrazol-4-yl)-benzo[de]isoquinoline-1,3-dione
Benzoic acid, 4-(aminomethyl)- (9CI) [ACD/Index Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 02234022 [DBID]
MLS000111002 [DBID]
SMR000106931 [DBID]
ZINC01184956 [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: 678.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.1 mmHg at 25°C
    Enthalpy of Vaporization: 99.6±3.0 kJ/mol
    Flash Point: 364.2±31.5 °C
    Index of Refraction: 1.680
    Molar Refractivity: 111.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 3.28
    ACD/LogD (pH 5.5): 3.74
    ACD/BCF (pH 5.5): 408.39
    ACD/KOC (pH 5.5): 2555.00
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 419.01
    ACD/KOC (pH 7.4): 2621.45
    Polar Surface Area: 69 Å2
    Polarizability: 44.2±0.5 10-24cm3
    Surface Tension: 64.8±3.0 dyne/cm
    Molar Volume: 295.0±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) =  3.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  669.20  (Adapted Stein & Brown method)
    Melting Pt (deg C):  291.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-015  (Modified Grain method)
    Subcooled liquid VP: 1.11E-012 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):  0.2532
       log Kow used: 3.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.026898 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.422E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.56  (KowWin est)
  Log Kaw used:  -11.418  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4667
   Biowin2 (Non-Linear Model)     :   0.0272
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9362  (months      )
   Biowin4 (Primary Survey Model) :   2.8622  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2860
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1795
 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):  1.48E-010 Pa (1.11E-012 mm Hg)
  Log Koa (Koawin est  ): 14.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E+004 
       Octanol/air (Koa) model:  233 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 155.3910 E-12 cm3/molecule-sec
      Half-Life =     0.069 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.826 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5213
      Log Koc:  3.717 

 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 = 2.044 (BCF = 110.8)
       log Kow used: 3.56 (estimated)

 Volatilization from Water:
    Henry LC:  9.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.236E+010  hours   (5.148E+008 days)
    Half-Life from Model Lake : 1.348E+011  hours   (5.616E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              14.47  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    14.27  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       0.0409          1.65         1000       
   Water     13.6            1.44e+003    1000       
   Soil      85              2.88e+003    1000       
   Sediment  1.36            1.3e+004     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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