InChI=1/C26H23NO5/c1-16-7-8-17(2)19(11-16)22(28)13-26(30)20-5-3-4-6-21(20)27(25(26)29)14-18-9-10-23-24(12-18)32-15-31-23/h3-12,30H,13-15H2,1-2H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3641228
Empirical Formula:	C₂₆H₂₃NO₅
Molecular Weight:	429.4645
Nominal Mass:	429 Da
Average Mass:	429.4645 Da
Monoisotopic Mass:	429.157623 Da

Systematic Name:

1-(1,3-benzodioxol-5-ylmethyl)-3-[2-(2,5-dimethylphenyl)-2-oxoethyl]-3-hydroxy-1,3-dihydro-2H-indol-2-one

SMILES:

O=C(c1cc(ccc1C)C)CC3(O)c2ccccc2N(C3=O)Cc4ccc5OCOc5c4 Copy

InChI:

InChI=1/C26H23NO5/c1-16-7-8-17(2)19(11-16)22(28)13-26(30)20-5-3-4-6-21(20)27(25(26)29)14-18-9-10-23-24(12-18)32-15-31-23/h3-12,30H,13-15H2,1-2H3 Copy

InChIKey:

YUEBTIHHVBZPMJ-UHFFFAOYAQ

Std. InChI:

InChI=1S/C26H23NO5/c1-16-7-8-17(2)19(11-16)22(28)13-26(30)20-5-3-4-6-21(20)27(25(26)29)14-18-9-10-23-24(12-18)32-15-31-23/h3-12,30H,13-15H2,1-2H3 Copy

Std. InChIKey:

YUEBTIHHVBZPMJ-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	4.64	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	4.64	ACD/LogD (pH 7.4):	4.64
ACD/BCF (pH 5.5):	1980.71	ACD/BCF (pH 7.4):	1980.39
ACD/KOC (pH 5.5):	7970.04	ACD/KOC (pH 7.4):	7968.76
#H bond acceptors:	6	#H bond donors:	1
#Freely Rotating Bonds:	6	Polar Surface Area:	65.07 Å²
Index of Refraction:	1.659	Molar Refractivity:	118.27 cm³
Molar Volume:	320.5 cm³	Polarizability:	46.88 10^-24cm³
Surface Tension:	60.6 dyne/cm	Density:	1.339 g/cm³
Flash Point:	376.7 °C	Enthalpy of Vaporization:	107.5 kJ/mol
Boiling Point:	699.2 °C at 760 mmHg	Vapour Pressure:	1.6E-20 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):  602.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.3E-016  (Modified Grain method)
    Subcooled liquid VP: 1.24E-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):  7.297
       log Kow used: 2.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  335.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.34E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.556E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.86  (KowWin est)
  Log Kaw used:  -12.019  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.879
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0092
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7942  (months      )
   Biowin4 (Primary Survey Model) :   3.1013  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0269
   Biowin6 (MITI Non-Linear Model):   0.0048
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.6726
 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):  1.65E-011 Pa (1.24E-013 mm Hg)
  Log Koa (Koawin est  ): 14.879
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.81E+005 
       Octanol/air (Koa) model:  186 
   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 = 301.3329 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.557 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): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.95
      Log Koc:  1.568 

 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 = 0.659 (BCF = 4.563)
       log Kow used: 2.86 (estimated)

 Volatilization from Water:
    Henry LC:  2.34E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.185E+010  hours   (2.161E+009 days)
    Half-Life from Model Lake : 5.657E+011  hours   (2.357E+010 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       0.02            0.656        1000       
   Water     16.8            1.44e+003    1000       
   Soil      82.9            2.88e+003    1000       
   Sediment  0.305           1.3e+004     0          
     Persistence Time: 1.51e+003 hr

SimBioSys LASSO