InChI=1/C10H5ClN2O/c11-10-7-5-14-13-9(7)6-3-1-2-4-8(6)12-10/h1-5H

Inherent Properties, Identifiers and References

ChemSpider ID:	2073417
Empirical Formula:	C₁₀H₅ClN₂O
Molecular Weight:	204.6125
Nominal Mass:	204 Da
Average Mass:	204.6125 Da
Monoisotopic Mass:	204.00904 Da

Systematic Name:

4-chloroisoxazolo[4,3-c]quinoline

SMILES:

Clc2nc1c(cccc1)c3nocc23 Copy

InChI:

InChI=1/C10H5ClN2O/c11-10-7-5-14-13-9(7)6-3-1-2-4-8(6)12-10/h1-5H Copy

InChIKey:

VMWMXKPRSOQVNH-UHFFFAOYAI

Std. InChI:

InChI=1S/C10H5ClN2O/c11-10-7-5-14-13-9(7)6-3-1-2-4-8(6)12-10/h1-5H Copy

Std. InChIKey:

VMWMXKPRSOQVNH-UHFFFAOYSA-N

Patents

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB

ACD/LogP:	2.01	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.01	ACD/LogD (pH 7.4):	2.01
ACD/BCF (pH 5.5):	19.9	ACD/BCF (pH 7.4):	19.9
ACD/KOC (pH 5.5):	296.06	ACD/KOC (pH 7.4):	296.06
#H bond acceptors:	3	#H bond donors:	0
#Freely Rotating Bonds:	0	Polar Surface Area:	38.92 Å²
Index of Refraction:	1.728	Molar Refractivity:	55.31 cm³
Molar Volume:	138.8 cm³	Polarizability:	21.92 10^-24cm³
Surface Tension:	64.2 dyne/cm	Density:	1.473 g/cm³
Flash Point:	186.2 °C	Enthalpy of Vaporization:	60.82 kJ/mol
Boiling Point:	384.3 °C at 760 mmHg	Vapour Pressure:	9.13E-06 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  337.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.65E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000261 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):  22.99
       log Kow used: 2.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  928.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.31E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.103E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.51  (KowWin est)
  Log Kaw used:  -5.869  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4677
   Biowin2 (Non-Linear Model)     :   0.1287
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5404  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3872  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1507
   Biowin6 (MITI Non-Linear Model):   0.0474
 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):  0.0348 Pa (0.000261 mm Hg)
  Log Koa (Koawin est  ): 8.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.62E-005 
       Octanol/air (Koa) model:  5.87E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0031 
       Mackay model           :  0.00685 
       Octanol/air (Koa) model:  0.00468 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.2208 E-12 cm3/molecule-sec
      Half-Life =     2.534 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.410 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00498 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.867E+004
      Log Koc:  4.271 

 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 = 1.235 (BCF = 17.17)
       log Kow used: 2.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.31E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  2.53E+004  hours   (1054 days)
    Half-Life from Model Lake : 2.762E+005  hours   (1.151E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               3.13  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.02  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       0.232           60.8         1000       
   Water     17              900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  0.141           8.1e+003     0          
     Persistence Time: 1.5e+003 hr

SimBioSys LASSO