InChI=1/C21H15NO4/c23-20(14-6-2-1-3-7-14)22-16-8-4-5-9-17(16)26-21(22)15-10-11-18-19(12-15)25-13-24-18/h1-12,21H,13H2

Inherent Properties, Identifiers and References

ChemSpider ID:	2085164
Empirical Formula:	C₂₁H₁₅NO₄
Molecular Weight:	345.3481
Nominal Mass:	345 Da
Average Mass:	345.3481 Da
Monoisotopic Mass:	345.100108 Da

Systematic Name:

[2-(1,3-benzodioxol-5-yl)-2H-1,3-benzoxazol-3-yl]-phenyl-methanone

SMILES:

O=C(c1ccccc1)N4c5ccccc5OC4c2ccc3OCOc3c2 Copy

InChI:

InChI=1/C21H15NO4/c23-20(14-6-2-1-3-7-14)22-16-8-4-5-9-17(16)26-21(22)15-10-11-18-19(12-15)25-13-24-18/h1-12,21H,13H2 Copy

InChIKey:

KMNVWVAWWQHZRU-UHFFFAOYAP

Std. InChI:

InChI=1S/C21H15NO4/c23-20(14-6-2-1-3-7-14)22-16-8-4-5-9-17(16)26-21(22)15-10-11-18-19(12-15)25-13-24-18/h1-12,21H,13H2 Copy

Std. InChIKey:

KMNVWVAWWQHZRU-UHFFFAOYSA-N

Patents

Articles

Names and Synonyms

Database ID(s)

Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	4.37	# 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:	5	#H bond donors:	0
#Freely Rotating Bonds:	2	Polar Surface Area:	48 Å²
Index of Refraction:	1.671	Molar Refractivity:	94.62 cm³
Molar Volume:	253 cm³	Polarizability:	37.51 10^-24cm³
Surface Tension:	57.8 dyne/cm	Density:	1.364 g/cm³
Flash Point:	269.9 °C	Enthalpy of Vaporization:	79.62 kJ/mol
Boiling Point:	522.7 °C at 760 mmHg	Vapour Pressure:	5.06E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  491.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  208.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.12E-010  (Modified Grain method)
    Subcooled liquid VP: 4.53E-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):  23.62
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.850E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -8.218  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3586
   Biowin2 (Non-Linear Model)     :   0.1176
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6174  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1342
   Biowin6 (MITI Non-Linear Model):   0.0151
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0101
 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):  6.04E-006 Pa (4.53E-008 mm Hg)
  Log Koa (Koawin est  ): 11.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.497 
       Octanol/air (Koa) model:  0.0294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.947 
       Mackay model           :  0.975 
       Octanol/air (Koa) model:  0.702 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 317.8546 E-12 cm3/molecule-sec
      Half-Life =     0.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.228 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.01
      Log Koc:  1.945 

 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 = 1.506 (BCF = 32.07)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  1.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.352E+006  hours   (3.063E+005 days)
    Half-Life from Model Lake :  8.02E+007  hours   (3.342E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.66  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.55  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       0.0151          0.629        1000       
   Water     16.9            900          1000       
   Soil      82.8            1.8e+003     1000       
   Sediment  0.284           8.1e+003     0          
     Persistence Time: 1.27e+003 hr

SimBioSys LASSO