InChI=1/C20H15NO6/c1-25-13-6-7-14-12(10-26-17(14)9-13)8-18(22)27-11-21-19(23)15-4-2-3-5-16(15)20(21)24/h2-7,9-10H,8,11H2,1H3

Inherent Properties, Identifiers and References

ChemSpider ID:	3724384
Empirical Formula:	C₂₀H₁₅NO₆
Molecular Weight:	365.3362
Nominal Mass:	365 Da
Average Mass:	365.3362 Da
Monoisotopic Mass:	365.089937 Da

Systematic Name:

(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl (6-methoxy-1-benzofuran-3-yl)acetate

SMILES:

O=C2c1ccccc1C(=O)N2COC(=O)Cc3c4ccc(OC)cc4oc3 Copy

InChI:

InChI=1/C20H15NO6/c1-25-13-6-7-14-12(10-26-17(14)9-13)8-18(22)27-11-21-19(23)15-4-2-3-5-16(15)20(21)24/h2-7,9-10H,8,11H2,1H3 Copy

InChIKey:

HYXKYYWXETUCCD-UHFFFAOYAG

Std. InChI:

InChI=1S/C20H15NO6/c1-25-13-6-7-14-12(10-26-17(14)9-13)8-18(22)27-11-21-19(23)15-4-2-3-5-16(15)20(21)24/h2-7,9-10H,8,11H2,1H3 Copy

Std. InChIKey:

HYXKYYWXETUCCD-UHFFFAOYSA-N

Patents

Articles

Identifiers

Predicted Properties

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

ACD/LogP:	3.31	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	3.31	ACD/LogD (pH 7.4):	3.31
ACD/BCF (pH 5.5):	193.64	ACD/BCF (pH 7.4):	193.64
ACD/KOC (pH 5.5):	1508.83	ACD/KOC (pH 7.4):	1508.83
#H bond acceptors:	7	#H bond donors:	0
#Freely Rotating Bonds:	6	Polar Surface Area:	86.05 Å²
Index of Refraction:	1.643	Molar Refractivity:	94.68 cm³
Molar Volume:	261.7 cm³	Polarizability:	37.53 10^-24cm³
Surface Tension:	59.6 dyne/cm	Density:	1.395 g/cm³
Flash Point:	275.6 °C	Enthalpy of Vaporization:	80.79 kJ/mol
Boiling Point:	532.2 °C at 760 mmHg	Vapour Pressure:	2.09E-11 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  579.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  249.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.89E-013  (Modified Grain method)
    Subcooled liquid VP: 2.48E-010 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):  2.187
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0128 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Esters
       Imides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.96E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.954E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -10.693  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.623
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9344
   Biowin2 (Non-Linear Model)     :   0.9912
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3990  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5582  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2241
   Biowin6 (MITI Non-Linear Model):   0.0489
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2471
 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):  3.31E-008 Pa (2.48E-010 mm Hg)
  Log Koa (Koawin est  ): 14.623
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  90.7 
       Octanol/air (Koa) model:  103 
   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 = 173.6765 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  1264
      Log Koc:  3.102 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.488E+000  L/mol-sec
  Kb Half-Life at pH 8:       5.391  days   
  Kb Half-Life at pH 7:      53.912  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.329 (BCF = 213.2)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  4.96E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.256E+009  hours   (9.401E+007 days)
    Half-Life from Model Lake : 2.461E+010  hours   (1.026E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       0.0158          1.48         1000       
   Water     12.6            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  2.52            8.1e+003     0          
     Persistence Time: 1.59e+003 hr

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