InChI=1/C28H27NO5/c1-33-21-14-15-22(24(17-21)34-2)26-25(23(30)16-13-19-9-5-3-6-10-19)27(31)28(32)29(26)18-20-11-7-4-8-12-20/h3-12,14-15,17,26,31H,13,16,18H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	2835821
Empirical Formula:	C₂₈H₂₇NO₅
Molecular Weight:	457.5177
Nominal Mass:	457 Da
Average Mass:	457.5177 Da
Monoisotopic Mass:	457.188923 Da

Systematic Name:

1-benzyl-5-(2,4-dimethoxyphenyl)-3-hydroxy-4-(3-phenylpropanoyl)-1,5-dihydro-2H-pyrrol-2-one

SMILES:

O=C(/C2=C(\O)C(=O)N(Cc1ccccc1)C2c3ccc(OC)cc3OC)CCc4ccccc4 Copy

InChI:

InChI=1/C28H27NO5/c1-33-21-14-15-22(24(17-21)34-2)26-25(23(30)16-13-19-9-5-3-6-10-19)27(31)28(32)29(26)18-20-11-7-4-8-12-20/h3-12,14-15,17,26,31H,13,16,18H2,1-2H3 Copy

InChIKey:

BTFOUAJAGHGNLH-UHFFFAOYAT

Std. InChI:

Copy

Std. InChIKey:

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Predicted Properties

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

ACD/LogP:	4.66	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.62	ACD/LogD (pH 7.4):	1.85
ACD/BCF (pH 5.5):	185.3	ACD/BCF (pH 7.4):	3.2
ACD/KOC (pH 5.5):	740.22	ACD/KOC (pH 7.4):	12.77
#H bond acceptors:	6	#H bond donors:	1
#Freely Rotating Bonds:	10	Polar Surface Area:	65.07 Å²
Index of Refraction:	1.63	Molar Refractivity:	128.62 cm³
Molar Volume:	361.4 cm³	Polarizability:	50.99 10^-24cm³
Surface Tension:	56.5 dyne/cm	Density:	1.265 g/cm³
Flash Point:	371.5 °C	Enthalpy of Vaporization:	106.3 kJ/mol
Boiling Point:	690.6 °C at 760 mmHg	Vapour Pressure:	5.02E-20 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  4.80

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  644.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  280.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.45E-018  (Modified Grain method)
    Subcooled liquid VP: 5.59E-015 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):  0.1069
       log Kow used: 4.80 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0036333 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.90E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.759E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.80  (KowWin est)
  Log Kaw used:  -15.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.910
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4801
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1243  (months      )
   Biowin4 (Primary Survey Model) :   3.5958  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1829
   Biowin6 (MITI Non-Linear Model):   0.0366
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6683
 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):  7.45E-013 Pa (5.59E-015 mm Hg)
  Log Koa (Koawin est  ): 19.910
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.03E+006 
       Octanol/air (Koa) model:  2E+007 
   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 = 264.8734 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.075 Min
   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
   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    :  1.99E+004
      Log Koc:  4.299 

 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 = 2.994 (BCF = 985.2)
       log Kow used: 4.80 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.591E+013  hours   (2.746E+012 days)
    Half-Life from Model Lake :  7.19E+014  hours   (2.996E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              70.37  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    69.74  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       0.0114          0.932        1000       
   Water     8.64            1.44e+003    1000       
   Soil      74.4            2.88e+003    1000       
   Sediment  16.9            1.3e+004     0          
     Persistence Time: 2.47e+003 hr

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