InChI=1/C16H11ClN2O4/c17-12-3-7-13(8-4-12)18-9-15(23-10-16(18)20)11-1-5-14(6-2-11)19(21)22/h1-10,20H

Inherent Properties, Identifiers and References

ChemSpider ID:	2102870
Empirical Formula:	C₁₆H₁₁ClN₂O₄
Molecular Weight:	330.7225
Nominal Mass:	330 Da
Average Mass:	330.7225 Da
Monoisotopic Mass:	330.040735 Da

Systematic Name:

4-(4-chlorophenyl)-6-(4-nitrophenyl)-4H-1,4-oxazin-3-ol

SMILES:

[O-][N+](=O)c3ccc(C=2O/C=C(/O)N(c1ccc(Cl)cc1)C=2)cc3 Copy

InChI:

InChI=1/C16H11ClN2O4/c17-12-3-7-13(8-4-12)18-9-15(23-10-16(18)20)11-1-5-14(6-2-11)19(21)22/h1-10,20H Copy

InChIKey:

FBQXEHLYBRLCDI-UHFFFAOYAS

Std. InChI:

InChI=1S/C16H11ClN2O4/c17-12-3-7-13(8-4-12)18-9-15(23-10-16(18)20)11-1-5-14(6-2-11)19(21)22/h1-10,20H Copy

Std. InChIKey:

FBQXEHLYBRLCDI-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	2.57	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):		ACD/BCF (pH 7.4):
ACD/KOC (pH 5.5):		ACD/KOC (pH 7.4):
#H bond acceptors:	6	#H bond donors:	1
#Freely Rotating Bonds:	4	Polar Surface Area:	67.52 Å²
Index of Refraction:	1.695	Molar Refractivity:	84.73 cm³
Molar Volume:	220.2 cm³	Polarizability:	33.59 10^-24cm³
Surface Tension:	68.5 dyne/cm	Density:	1.501 g/cm³
Flash Point:	259.5 °C	Enthalpy of Vaporization:	81.62 kJ/mol
Boiling Point:	505.5 °C at 760 mmHg	Vapour Pressure:	4.86E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  481.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  203.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.88E-012  (Modified Grain method)
    Subcooled liquid VP: 6.92E-010 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):  2.77
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  21.564 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers
       Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.88E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.395E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -8.700  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.300
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2913
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9886  (months      )
   Biowin4 (Primary Survey Model) :   2.9286  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2973
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8901
 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):  9.23E-008 Pa (6.92E-010 mm Hg)
  Log Koa (Koawin est  ): 12.300
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  32.5 
       Octanol/air (Koa) model:  0.49 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.975 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.2744 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.185 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.275000 E-17 cm3/molecule-sec
      Half-Life =     0.504 Days (at 7E11 mol/cm3)
      Half-Life =     12.090 Hrs
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  113.2
      Log Koc:  2.054 

 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 = 2.073 (BCF = 118.3)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  4.88E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.182E+007  hours   (9.091E+005 days)
    Half-Life from Model Lake :  2.38E+008  hours   (9.918E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              15.51  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  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       0.0447          1.98         1000       
   Water     13.1            1.44e+003    1000       
   Soil      85.4            2.88e+003    1000       
   Sediment  1.45            1.3e+004     0          
     Persistence Time: 1.78e+003 hr

SimBioSys LASSO

RSC Databases