InChI=1/C26H31NO7/c1-5-33-19-11-8-17(9-12-19)24(28)22-23(27(14-7-15-31-3)26(30)25(22)29)18-10-13-20(34-6-2)21(16-18)32-4/h8-13,16,23,28H,5-7,14-15H2,1-4H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3346715
Empirical Formula:	C₂₆H₃₁NO₇
Molecular Weight:	469.5268
Nominal Mass:	469 Da
Average Mass:	469.5268 Da
Monoisotopic Mass:	469.210052 Da

Systematic Name:

5-(4-ethoxy-3-methoxyphenyl)-4-[(4-ethoxyphenyl)(hydroxy)methylidene]-1-(3-methoxypropyl)pyrrolidine-2,3-dione

SMILES:

O=C3C(=O)C(=C(O)c1ccc(OCC)cc1)C(c2ccc(OCC)c(OC)c2)N3CCCOC Copy

InChI:

InChI=1/C26H31NO7/c1-5-33-19-11-8-17(9-12-19)24(28)22-23(27(14-7-15-31-3)26(30)25(22)29)18-10-13-20(34-6-2)21(16-18)32-4/h8-13,16,23,28H,5-7,14-15H2,1-4H3 Copy

InChIKey:

ZSOGWMUXDPQSTG-UHFFFAOYAK

Std. InChI:

InChI=1S/C26H31NO7/c1-5-33-19-11-8-17(9-12-19)24(28)22-23(27(14-7-15-31-3)26(30)25(22)29)18-10-13-20(34-6-2)21(16-18)32-4/h8-13,16,23,28H,5-7,14-15H2,1-4H3 Copy

Std. InChIKey:

ZSOGWMUXDPQSTG-UHFFFAOYSA-N

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Predicted Properties

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

ACD/LogP:	4.03	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.03	ACD/LogD (pH 7.4):	3.98
ACD/BCF (pH 5.5):	677.68	ACD/BCF (pH 7.4):	602.38
ACD/KOC (pH 5.5):	3697.03	ACD/KOC (pH 7.4):	3286.23
#H bond acceptors:	8	#H bond donors:	1
#Freely Rotating Bonds:	12	Polar Surface Area:	83.53 Å²
Index of Refraction:	1.57	Molar Refractivity:	127.17 cm³
Molar Volume:	387.5 cm³	Polarizability:	50.41 10^-24cm³
Surface Tension:	47.3 dyne/cm	Density:	1.211 g/cm³
Flash Point:	335 °C	Enthalpy of Vaporization:	97.99 kJ/mol
Boiling Point:	630.3 °C at 760 mmHg	Vapour Pressure:	9.4E-17 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  640.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  278.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.27E-017  (Modified Grain method)
    Subcooled liquid VP: 7.9E-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):  7.208
       log Kow used: 2.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.17076 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.65E-022  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.089E-018 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.57  (KowWin est)
  Log Kaw used:  -19.721  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  22.291
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9413
   Biowin2 (Non-Linear Model)     :   0.9697
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0843  (months      )
   Biowin4 (Primary Survey Model) :   3.7268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4867
   Biowin6 (MITI Non-Linear Model):   0.1246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1455
 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):  1.05E-012 Pa (7.9E-015 mm Hg)
  Log Koa (Koawin est  ): 22.291
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.85E+006 
       Octanol/air (Koa) model:  4.8E+009 
   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 = 152.8232 E-12 cm3/molecule-sec
      Half-Life =     0.070 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.840 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 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    :  453.8
      Log Koc:  2.657 

 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 = 1.276 (BCF = 18.88)
       log Kow used: 2.57 (estimated)

 Volatilization from Water:
    Henry LC:  4.65E-022 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.728E+018  hours   (1.137E+017 days)
    Half-Life from Model Lake : 2.976E+019  hours   (1.24E+018 days)

 Removal In Wastewater Treatment:
    Total removal:               3.31  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.21  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       5.83e-007       0.916        1000       
   Water     13.9            1.44e+003    1000       
   Soil      86              2.88e+003    1000       
   Sediment  0.136           1.3e+004     0          
     Persistence Time: 2.42e+003 hr

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