InChI=1/C30H30N2O5/c1-30(2)16-22(31-20-10-6-7-11-23(20)33)28(26(36)17-30)24(34)13-12-21-29-25(35)14-19(15-27(29)37-32-21)18-8-4-3-5-9-18/h3-11,19,31,33H,12-17H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3707990
Empirical Formula:	C₃₀H₃₀N₂O₅
Molecular Weight:	498.5696
Nominal Mass:	498 Da
Average Mass:	498.5696 Da
Monoisotopic Mass:	498.215472 Da

Systematic Name:

3-[3-[2-[(2-hydroxyphenyl)amino]-4,4-dimethyl-6-oxo-1-cyclohexenyl]-3-oxo-propyl]-6-phenyl-6,7-dihydro-5H-1,2-benzoxazol-4-one

SMILES:

O=C2\C(=C(\Nc1ccccc1O)CC(C)(C)C2)C(=O)CCc5noc4c5C(=O)CC(c3ccccc3)C4 Copy

InChI:

InChI=1/C30H30N2O5/c1-30(2)16-22(31-20-10-6-7-11-23(20)33)28(26(36)17-30)24(34)13-12-21-29-25(35)14-19(15-27(29)37-32-21)18-8-4-3-5-9-18/h3-11,19,31,33H,12-17H2,1-2H3 Copy

InChIKey:

ZCOSOVUNDUIBJL-UHFFFAOYAC

Std. InChI:

InChI=1S/C30H30N2O5/c1-30(2)16-22(31-20-10-6-7-11-23(20)33)28(26(36)17-30)24(34)13-12-21-29-25(35)14-19(15-27(29)37-32-21)18-8-4-3-5-9-18/h3-11,19,31,33H,12-17H2,1-2H3 Copy

Std. InChIKey:

ZCOSOVUNDUIBJL-UHFFFAOYSA-N

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Predicted Properties

ACD/Labs
EPI Summary

ACD/LogP:	3.93	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.93	ACD/LogD (pH 7.4):	3.93
ACD/BCF (pH 5.5):	575.5	ACD/BCF (pH 7.4):	574.91
ACD/KOC (pH 5.5):	3290.33	ACD/KOC (pH 7.4):	3286.98
#H bond acceptors:	7	#H bond donors:	2
#Freely Rotating Bonds:	8	Polar Surface Area:	89.71 Å²
Index of Refraction:	1.633	Molar Refractivity:	137.9 cm³
Molar Volume:	386 cm³	Polarizability:	54.66 10^-24cm³
Surface Tension:	59.9 dyne/cm	Density:	1.291 g/cm³
Flash Point:	381.3 °C	Enthalpy of Vaporization:	107.11 kJ/mol
Boiling Point:	706.9 °C at 760 mmHg	Vapour Pressure:	1.2E-20 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  660.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  287.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.34E-016  (Modified Grain method)
    Subcooled liquid VP: 1.09E-013 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):  0.07642
       log Kow used: 4.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.04792 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.37E-023  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.150E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.66  (KowWin est)
  Log Kaw used:  -21.014  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  25.674
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5209
   Biowin2 (Non-Linear Model)     :   0.0097
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5367  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.6389  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3815
   Biowin6 (MITI Non-Linear Model):   0.0006
 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):  1.45E-011 Pa (1.09E-013 mm Hg)
  Log Koa (Koawin est  ): 25.674
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.06E+005 
       Octanol/air (Koa) model:  1.16E+013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 140.0927 E-12 cm3/molecule-sec
      Half-Life =     0.076 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.916 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.427E+006
      Log Koc:  6.646 

 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 = 2.049 (BCF = 112)
       log Kow used: 4.66 (estimated)

 Volatilization from Water:
    Henry LC:  2.37E-023 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.516E+019  hours   (2.298E+018 days)
    Half-Life from Model Lake : 6.018E+020  hours   (2.507E+019 days)

 Removal In Wastewater Treatment:
    Total removal:              64.10  percent
    Total biodegradation:        0.58  percent
    Total sludge adsorption:    63.52  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       6.25e-010       1.7          1000       
   Water     3.4             4.32e+003    1000       
   Soil      89              8.64e+003    1000       
   Sediment  7.57            3.89e+004    0          
     Persistence Time: 8.8e+003 hr

SimBioSys LASSO