ChemSpider 2D Image | MFCD00512152 | C9H3Cl2NO2

MFCD00512152

  • Molecular FormulaC9H3Cl2NO2
  • Average mass228.032 Da
  • Monoisotopic mass226.954086 Da
  • ChemSpider ID87194

More details:






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

5,8-Quinolinedione, 6,7-dichloro- [ACD/Index Name]
5,8-Quinolinedione,6,7-dichloro-
6,7-Dichlor-5,8-chinolindion [German] [ACD/IUPAC Name]
6,7-Dichloro-5,8-quinoléinedione [French] [ACD/IUPAC Name]
6,7-Dichloro-5,8-quinolinedione [ACD/IUPAC Name]
6,7-dichloroquinoline-5,8-dione
6541-19-1 [RN]
MFCD00512152
4-Oxo-Piperidine-3-Carboxylic Acid Ethyl Ester
5, 6,7-dichloro-
More...

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

AIDS083078 [DBID]
AIDS-083078 [DBID]
BAS 07529736 [DBID]
NCI60_041779 [DBID]
NSC 81047 [DBID]
NSC81047 [DBID]
ZERO/005589 [DBID]
ZINC00468456 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 331.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.4±3.0 kJ/mol
Flash Point: 154.0±27.9 °C
Index of Refraction: 1.640
Molar Refractivity: 50.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.64
ACD/KOC (pH 5.5): 260.49
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.64
ACD/KOC (pH 7.4): 260.49
Polar Surface Area: 47 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 139.9±5.0 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) =  1.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  344.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.85E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000178 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):  1777
       log Kow used: 1.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5437.4 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides
       Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.33E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.124E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.46  (KowWin est)
  Log Kaw used:  -10.265  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.725
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2753
   Biowin2 (Non-Linear Model)     :   0.0015
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0898  (months      )
   Biowin4 (Primary Survey Model) :   3.2543  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2625
   Biowin6 (MITI Non-Linear Model):   0.0226
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3778
 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):  0.0237 Pa (0.000178 mm Hg)
  Log Koa (Koawin est  ): 11.725
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000126 
       Octanol/air (Koa) model:  0.13 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00454 
       Mackay model           :  0.01 
       Octanol/air (Koa) model:  0.912 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.7364 E-12 cm3/molecule-sec
      Half-Life =    14.524 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003579 E-17 cm3/molecule-sec
      Half-Life =   320.239 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00728 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  22.09
      Log Koc:  1.344 

 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 = -0.418 (BCF = 0.3818)
       log Kow used: 1.46 (estimated)

 Volatilization from Water:
    Henry LC:  1.33E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.648E+008  hours   (2.77E+007 days)
    Half-Life from Model Lake : 7.252E+009  hours   (3.022E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.87  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       1.24e-005       333          1000       
   Water     35.5            1.44e+003    1000       
   Soil      64.4            2.88e+003    1000       
   Sediment  0.0891          1.3e+004     0          
     Persistence Time: 1.47e+003 hr




                    

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