ChemSpider 2D Image | licostinel | C8H3Cl2N3O4

licostinel

  • Molecular FormulaC8H3Cl2N3O4
  • Average mass276.033 Da
  • Monoisotopic mass274.950073 Da
  • ChemSpider ID4588899

More details:






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

153504-81-5 [RN]
2,3-Quinoxalinedione, 6,7-dichloro-1,4-dihydro-5-nitro- [ACD/Index Name]
3Z3037LJTC
6,7-Dichlor-5-nitro-1,4-dihydro-2,3-chinoxalindion [German] [ACD/IUPAC Name]
6,7-Dichloro-5-nitro-1,4-dihydro-2,3-quinoxalinedione [ACD/IUPAC Name]
6,7-Dichloro-5-nitro-1,4-dihydro-2,3-quinoxalinedione [French] [ACD/IUPAC Name]
6,7-Dichloro-5-nitro-1,4-dihydroquinoxaline-2,3-dione
7625
licostinel [INN] [USAN]
licostinel [French] [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ACEA 1021 [DBID]

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

Density: 1.8±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.647
Molar Refractivity: 57.1±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.20
ACD/LogD (pH 5.5): 0.70
ACD/BCF (pH 5.5): 2.00
ACD/KOC (pH 5.5): 56.62
ACD/LogD (pH 7.4): 0.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 18.70
Polar Surface Area: 104 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 67.8±3.0 dyne/cm
Molar Volume: 157.1±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) =  1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  517.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.95E-011  (Modified Grain method)
    Subcooled liquid VP: 9.85E-009 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):  422.7
       log Kow used: 1.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  94.948 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.831E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.42  (KowWin est)
  Log Kaw used:  -10.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.791
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3666
   Biowin2 (Non-Linear Model)     :   0.1122
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8980  (months      )
   Biowin4 (Primary Survey Model) :   3.4213  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0228
   Biowin6 (MITI Non-Linear Model):   0.0017
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4137
 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):  1.31E-006 Pa (9.85E-009 mm Hg)
  Log Koa (Koawin est  ): 11.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28 
       Octanol/air (Koa) model:  0.152 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.988 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.924 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2542 E-12 cm3/molecule-sec
      Half-Life =     8.528 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   102.335 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.53
      Log Koc:  1.023 

 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 = 0.392 (BCF = 2.467)
       log Kow used: 1.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.353E+008  hours   (3.897E+007 days)
    Half-Life from Model Lake :  1.02E+010  hours   (4.252E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.86  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       0.00129         205          1000       
   Water     36.3            1.44e+003    1000       
   Soil      63.6            2.88e+003    1000       
   Sediment  0.0894          1.3e+004     0          
     Persistence Time: 1.45e+003 hr




                    

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