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ChemSpider 2D Image | mitoquidone | C20H13NO2

mitoquidone

  • Molecular FormulaC20H13NO2
  • Average mass299.323 Da
  • Monoisotopic mass299.094635 Da
  • ChemSpider ID64810

More details:

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

5,14-Dihydrobenz(5,6)isoindolo(2,1-b)isoquinoline-8,13-dione
5,14-Dihydrobenz[5,6]isoindolo[2,1-b]isoquinoline-8,13-dione
5,14-Dihydrobenzo[5,6]isoindolo[2,1-b]isochinolin-8,13-dion [German] [ACD/IUPAC Name]
5,14-Dihydrobenzo[5,6]isoindolo[2,1-b]isoquinoléine-8,13-dione [French] [ACD/IUPAC Name]
5,14-Dihydrobenzo[5,6]isoindolo[2,1-b]isoquinoline-8,13-dione [ACD/IUPAC Name]
91753-07-0 [RN]
Benz(5,6)isoindolo(2,1-b)isoquinoline-8,13-dione, 5,14-dihydro-
Benz[5,6]isoindolo[2,1-b]isoquinoline-8,13-dione, 5,14-dihydro- [ACD/Index Name]
mitoquidona [Spanish] [INN]
mitoquidone [BAN] [INN]
More...

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

5795 [DBID]
GR 30921 [DBID]
NSC382057 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.4±0.1 g/cm3
Boiling Point: 558.3±49.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.0±3.0 kJ/mol
Flash Point: 291.5±29.8 °C
Index of Refraction: 1.740
Molar Refractivity: 87.6±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.75
ACD/BCF (pH 5.5): 2381.52
ACD/KOC (pH 5.5): 9093.86
ACD/LogD (pH 7.4): 4.75
ACD/BCF (pH 7.4): 2381.52
ACD/KOC (pH 7.4): 9093.86
Polar Surface Area: 39 Å2
Polarizability: 34.7±0.5 10-24cm3
Surface Tension: 57.4±7.0 dyne/cm
Molar Volume: 217.3±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) =  4.98

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  465.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-009  (Modified Grain method)
    Subcooled liquid VP: 1.97E-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):  0.0541
       log Kow used: 4.98 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015742 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.73E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.98  (KowWin est)
  Log Kaw used:  -9.817  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.797
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6734
   Biowin2 (Non-Linear Model)     :   0.1721
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4179  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3029  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0197
   Biowin6 (MITI Non-Linear Model):   0.0262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9357
 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):  2.63E-005 Pa (1.97E-007 mm Hg)
  Log Koa (Koawin est  ): 14.797
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.114 
       Octanol/air (Koa) model:  154 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.805 
       Mackay model           :  0.901 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.0136 E-12 cm3/molecule-sec
      Half-Life =     0.178 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.853 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.268E+004
      Log Koc:  4.103 

 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 = 2.292 (BCF = 195.8)
       log Kow used: 4.98 (estimated)

 Volatilization from Water:
    Henry LC:  3.73E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.716E+008  hours   (1.132E+007 days)
    Half-Life from Model Lake : 2.963E+009  hours   (1.234E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              77.06  percent
    Total biodegradation:        0.67  percent
    Total sludge adsorption:    76.38  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       0.000156        4.28         1000       
   Water     8.24            900          1000       
   Soil      73.7            1.8e+003     1000       
   Sediment  18              8.1e+003     0          
     Persistence Time: 2.23e+003 hr

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