ChemSpider 2D Image | MFCD01990248 | C9H5ClN2O3

MFCD01990248

  • Molecular FormulaC9H5ClN2O3
  • Average mass224.601 Da
  • Monoisotopic mass223.998871 Da
  • ChemSpider ID228778

More details:






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

18472-03-2 [RN]
5-Chlor-7-nitro-8-chinolinol [German] [ACD/IUPAC Name]
5-Chloro-7-nitro-8-quinoléinol [French] [ACD/IUPAC Name]
5-Chloro-7-nitro-8-quinolinol [ACD/IUPAC Name]
8-Quinolinol, 5-chloro-7-nitro- [ACD/Index Name]
MFCD01990248
21344-90-1 [RN]
5-chloro-7-nitro-8-hydroxyquinoline
5-chloro-7-nitroquinolin-8-ol
5-Chloro-7-nitro-quinolin-8-ol
More...

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

A2466/0104676 [DBID]
NCIOpen2_005764 [DBID]
NCIOpen2_005965 [DBID]
NSC92208 [DBID]
NSC92212 [DBID]
ZINC00122144 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 371.9±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 178.7±26.5 °C
Index of Refraction: 1.731
Molar Refractivity: 55.5±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 4.64
ACD/KOC (pH 5.5): 44.46
ACD/LogD (pH 7.4): 0.08
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.37
Polar Surface Area: 79 Å2
Polarizability: 22.0±0.5 10-24cm3
Surface Tension: 76.9±3.0 dyne/cm
Molar Volume: 139.0±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  372.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-007  (Modified Grain method)
    Subcooled liquid VP: 9.46E-006 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):  160.2
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.366 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.62E-010  atm-m3/mole
   Group Method:   1.34E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.670E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -7.568  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.268
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2690
   Biowin2 (Non-Linear Model)     :   0.0220
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3830  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2897  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0404
   Biowin6 (MITI Non-Linear Model):   0.0036
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0813
 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):  0.00126 Pa (9.46E-006 mm Hg)
  Log Koa (Koawin est  ): 10.268
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00238 
       Octanol/air (Koa) model:  0.00455 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0791 
       Mackay model           :  0.16 
       Octanol/air (Koa) model:  0.267 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.0245 E-12 cm3/molecule-sec
      Half-Life =     5.283 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    63.399 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.119 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5913
      Log Koc:  3.772 

 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 = 1.381 (BCF = 24.03)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  6.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.325E+006  hours   (5.523E+004 days)
    Half-Life from Model Lake : 1.446E+007  hours   (6.025E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.81  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  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       0.0058          127          1000       
   Water     14.4            900          1000       
   Soil      85.4            1.8e+003     1000       
   Sediment  0.173           8.1e+003     0          
     Persistence Time: 1.71e+003 hr




                    

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