ChemSpider 2D Image | MFCD01191000 | C18H14BrN3O2

MFCD01191000

  • Molecular FormulaC18H14BrN3O2
  • Average mass384.227 Da
  • Monoisotopic mass383.026947 Da
  • ChemSpider ID944338

More details:






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

1H-Benz[de]isoquinoline-1,3(2H)-dione, 6-bromo-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)- [ACD/Index Name]
6-Brom-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-benzo[de]isochinolin-1,3(2H)-dion [German] [ACD/IUPAC Name]
6-Bromo-2-(1,3,5-triméthyl-1H-pyrazol-4-yl)-1H-benzo[de]isoquinoléine-1,3(2H)-dione [French] [ACD/IUPAC Name]
6-Bromo-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)-1H-benzo[de]isoquinoline-1,3(2H)-dione [ACD/IUPAC Name]
6-BROMO-2-(1,3,5-TRIMETHYL-1H-PYRAZOL-4-YL)-BENZ[DE]ISOQUINOLINE-1,3-DIONE
6-Bromo-2-(1,3,5-trimethyl-1H-pyrazol-4-yl)-benzo[de]isoquinoline-1,3-dione
MFCD01191000
6-bromo-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-quinone

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

A2195/0092374 [DBID]
BAS 00850568 [DBID]
MLS000121504 [DBID]
SMR000118944 [DBID]
ZINC00840951 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 573.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.9±3.0 kJ/mol
Flash Point: 300.5±30.1 °C
Index of Refraction: 1.725
Molar Refractivity: 95.0±0.5 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.58
ACD/LogD (pH 5.5): 3.58
ACD/BCF (pH 5.5): 307.54
ACD/KOC (pH 5.5): 2098.96
ACD/LogD (pH 7.4): 3.58
ACD/BCF (pH 7.4): 308.63
ACD/KOC (pH 7.4): 2106.41
Polar Surface Area: 55 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 54.8±7.0 dyne/cm
Molar Volume: 239.1±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) =  2.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  576.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  248.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-012  (Modified Grain method)
    Subcooled liquid VP: 2.94E-010 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):  0.8619
       log Kow used: 2.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.11055 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.65E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.394E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.97  (KowWin est)
  Log Kaw used:  -8.826  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.796
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5636
   Biowin2 (Non-Linear Model)     :   0.0487
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0644  (months      )
   Biowin4 (Primary Survey Model) :   3.0028  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1398
   Biowin6 (MITI Non-Linear Model):   0.0029
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4642
 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):  3.92E-008 Pa (2.94E-010 mm Hg)
  Log Koa (Koawin est  ): 11.796
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  76.5 
       Octanol/air (Koa) model:  0.153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.925 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  39.9334 E-12 cm3/molecule-sec
      Half-Life =     0.268 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.214 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    :  355
      Log Koc:  2.550 

 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 = 1.588 (BCF = 38.75)
       log Kow used: 2.97 (estimated)

 Volatilization from Water:
    Henry LC:  3.65E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.144E+007  hours   (1.31E+006 days)
    Half-Life from Model Lake :  3.43E+008  hours   (1.429E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               5.44  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.32  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       0.114           6.43         1000       
   Water     14.2            1.44e+003    1000       
   Soil      85.3            2.88e+003    1000       
   Sediment  0.332           1.3e+004     0          
     Persistence Time: 1.82e+003 hr




                    

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