InChI=1/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	1724
Empirical Formula:	C₂₁H₂₈N₂O₃
Molecular Weight:	356.4586
Nominal Mass:	356 Da
Average Mass:	356.4586 Da
Monoisotopic Mass:	356.209993 Da

Systematic Name:

3-methyl-5-{7-[4-(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)phenoxy]heptyl}-1,2-oxazole

SMILES:

N\1=C(\OCC/1C)c3ccc(OCCCCCCCc2onc(c2)C)cc3 Copy

InChI:

InChI=1/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3 Copy

InChIKey:

NEAZMARKCJKUMF-UHFFFAOYAQ

Std. InChI:

InChI=1S/C21H28N2O3/c1-16-14-20(26-23-16)8-6-4-3-5-7-13-24-19-11-9-18(10-12-19)21-22-17(2)15-25-21/h9-12,14,17H,3-8,13,15H2,1-2H3 Copy

Std. InChIKey:

NEAZMARKCJKUMF-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	5.41	# of Rule of 5 Violations:	1
ACD/LogD (pH 5.5):	5.22	ACD/LogD (pH 7.4):	5.41
ACD/BCF (pH 5.5):	4923.01	ACD/BCF (pH 7.4):	7583.58
ACD/KOC (pH 5.5):	13499.04	ACD/KOC (pH 7.4):	20794.38
#H bond acceptors:	5	#H bond donors:	0
#Freely Rotating Bonds:	10	Polar Surface Area:	56.85 Å²
Index of Refraction:	1.564	Molar Refractivity:	101.58 cm³
Molar Volume:	312.1 cm³	Polarizability:	40.27 10^-24cm³
Surface Tension:	39.5 dyne/cm	Density:	1.14 g/cm³
Flash Point:	271.6 °C	Enthalpy of Vaporization:	76.96 kJ/mol
Boiling Point:	525.5 °C at 760 mmHg	Vapour Pressure:	1.3E-10 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  6.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-008  (Modified Grain method)
    Subcooled liquid VP: 6.31E-007 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):  0.01278
       log Kow used: 6.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.010358 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.15E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.661E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.61  (KowWin est)
  Log Kaw used:  -7.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.087
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8191
   Biowin2 (Non-Linear Model)     :   0.7940
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2036  (months      )
   Biowin4 (Primary Survey Model) :   3.2735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2028
   Biowin6 (MITI Non-Linear Model):   0.0495
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0392
 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):  8.41E-005 Pa (6.31E-007 mm Hg)
  Log Koa (Koawin est  ): 14.087
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0357 
       Octanol/air (Koa) model:  30 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.563 
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 111.7924 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.652 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.956E+005
      Log Koc:  5.471 

 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 = 2.891 (BCF = 778.1)
       log Kow used: 6.61 (estimated)

 Volatilization from Water:
    Henry LC:  8.15E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.356E+006  hours   (5.651E+004 days)
    Half-Life from Model Lake :  1.48E+007  hours   (6.165E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.57  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.79  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       0.00421         2.3          1000       
   Water     1.56            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.2            1.3e+004     0          
     Persistence Time: 5.59e+003 hr

SimBioSys LASSO