ChemSpider 2D Image | 7-Chloro-4-nitrosoquinoline | C9H5ClN2O

7-Chloro-4-nitrosoquinoline

  • Molecular FormulaC9H5ClN2O
  • Average mass192.602 Da
  • Monoisotopic mass192.009033 Da
  • ChemSpider ID526779

More details:

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

7-Chlor-4-nitrosochinolin [German] [ACD/IUPAC Name]
7-Chloro-4-nitrosoquinoléine [French] [ACD/IUPAC Name]
7-Chloro-4-nitrosoquinoline [ACD/IUPAC Name]
Quinoline, 7-chloro-4-nitroso- [ACD/Index Name]
90929-79-6 [RN]
MFCD28339565

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

Density: 1.4±0.1 g/cm3
Boiling Point: 344.7±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.5±3.0 kJ/mol
Flash Point: 162.3±22.3 °C
Index of Refraction: 1.662
Molar Refractivity: 50.5±0.5 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.63
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 52.19
ACD/KOC (pH 5.5): 590.32
ACD/LogD (pH 7.4): 2.56
ACD/BCF (pH 7.4): 52.19
ACD/KOC (pH 7.4): 590.32
Polar Surface Area: 42 Å2
Polarizability: 20.0±0.5 10-24cm3
Surface Tension: 52.0±7.0 dyne/cm
Molar Volume: 136.4±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  289.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000697  (Modified Grain method)
    Subcooled liquid VP: 0.00335 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):  256.6
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  470.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.884E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -6.661  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.321
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4734
   Biowin2 (Non-Linear Model)     :   0.1491
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4045  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1864
   Biowin6 (MITI Non-Linear Model):   0.0658
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0433
 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):  0.447 Pa (0.00335 mm Hg)
  Log Koa (Koawin est  ): 9.321
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.72E-006 
       Octanol/air (Koa) model:  0.000514 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000243 
       Mackay model           :  0.000537 
       Octanol/air (Koa) model:  0.0395 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5951 E-12 cm3/molecule-sec
      Half-Life =     1.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.377 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00039 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9507
      Log Koc:  3.978 

 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 = 1.346 (BCF = 22.18)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  5.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.522E+005  hours   (6340 days)
    Half-Life from Model Lake :  1.66E+006  hours   (6.917E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.0408          26.8         1000       
   Water     15              900          1000       
   Soil      84.8            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 1.65e+003 hr

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