InChI=1/C19H17ClN4O/c20-17-18(22-16-9-5-4-8-15(16)21-17)23-10-12-24(13-11-23)19(25)14-6-2-1-3-7-14/h1-9H,10-13H2

Inherent Properties, Identifiers and References

ChemSpider ID:	2058016
Empirical Formula:	C₁₉H₁₇ClN₄O
Molecular Weight:	352.8175
Nominal Mass:	352 Da
Average Mass:	352.8175 Da
Monoisotopic Mass:	352.109089 Da

Systematic Name:

2-chloro-3-[4-(phenylcarbonyl)piperazin-1-yl]quinoxaline

SMILES:

Clc1nc4c(nc1N3CCN(C(=O)c2ccccc2)CC3)cccc4 Copy

InChI:

InChI=1/C19H17ClN4O/c20-17-18(22-16-9-5-4-8-15(16)21-17)23-10-12-24(13-11-23)19(25)14-6-2-1-3-7-14/h1-9H,10-13H2 Copy

InChIKey:

IITBRWZFUVMMOM-UHFFFAOYAH

Std. InChI:

InChI=1S/C19H17ClN4O/c20-17-18(22-16-9-5-4-8-15(16)21-17)23-10-12-24(13-11-23)19(25)14-6-2-1-3-7-14/h1-9H,10-13H2 Copy

Std. InChIKey:

IITBRWZFUVMMOM-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.63	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	2.62	ACD/LogD (pH 7.4):	2.63
ACD/BCF (pH 5.5):	57.75	ACD/BCF (pH 7.4):	58.21
ACD/KOC (pH 5.5):	633.18	ACD/KOC (pH 7.4):	638.25
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	49.33 Å²
Index of Refraction:	1.675	Molar Refractivity:	98.58 cm³
Molar Volume:	262.2 cm³	Polarizability:	39.08 10^-24cm³
Surface Tension:	63.1 dyne/cm	Density:	1.345 g/cm³
Flash Point:	283.4 °C	Enthalpy of Vaporization:	82.38 kJ/mol
Boiling Point:	545.1 °C at 760 mmHg	Vapour Pressure:	6.14E-12 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  505.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  215.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-010  (Modified Grain method)
    Subcooled liquid VP: 1.95E-008 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):  14.24
       log Kow used: 3.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  122.78 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.966E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.07  (KowWin est)
  Log Kaw used:  -12.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.203
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5301
   Biowin2 (Non-Linear Model)     :   0.1481
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9259  (months      )
   Biowin4 (Primary Survey Model) :   3.0957  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1367
   Biowin6 (MITI Non-Linear Model):   0.0030
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3297
 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):  2.6E-006 Pa (1.95E-008 mm Hg)
  Log Koa (Koawin est  ): 15.203
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.15 
       Octanol/air (Koa) model:  392 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.977 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.6240 E-12 cm3/molecule-sec
      Half-Life =     0.186 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.227 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.983 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.88E+004
      Log Koc:  4.459 

 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 = 1.664 (BCF = 46.08)
       log Kow used: 3.07 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  6.11E+010  hours   (2.546E+009 days)
    Half-Life from Model Lake : 6.665E+011  hours   (2.777E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               6.33  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     6.20  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       5.93e-006       4.45         1000       
   Water     10.4            1.44e+003    1000       
   Soil      89.3            2.88e+003    1000       
   Sediment  0.308           1.3e+004     0          
     Persistence Time: 2.71e+003 hr

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