4'-Hydroxy-3'-(5-methyl-2-furoyl)-1'-[2-(morpholin-4-yl)ethyl]-1-propylspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione

Molecular FormulaC₂₆H₂₉N₃O₆
Average mass479.525 Da
Monoisotopic mass479.205627 Da
ChemSpider ID4158947

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Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3'-(5-Methyl-2-furoyl)-1'-[2-(morpholin-4-ium-4-yl)ethyl]-2,5'-dioxo-1-propyl-1,1',2,5'-tetrahydrospiro[indole-3,2'-pyrrol]-4'-olat [German] [ACD/IUPAC Name]

3'-(5-Methyl-2-furoyl)-1'-[2-(morpholin-4-ium-4-yl)ethyl]-2,5'-dioxo-1-propyl-1,1',2,5'-tetrahydrospiro[indole-3,2'-pyrrol]-4'-olate [ACD/IUPAC Name]

3'-(5-Méthyl-2-furoyl)-1'-[2-(morpholin-4-ium-4-yl)éthyl]-2,5'-dioxo-1-propyl-1,1',2,5'-tétrahydrospiro[indole-3,2'-pyrrol]-4'-olate [French] [ACD/IUPAC Name]

4'-Hydroxy-3'-(5-methyl-2-furoyl)-1'-[2-(morpholin-4-yl)ethyl]-1-propylspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione

Morpholinium, 4-[2-[1,2-dihydro-4'-hydroxy-3'-[(5-methyl-2-furanyl)carbonyl]-2,5'-dioxo-1-propylspiro[3H-indole-3,2'-[2H]pyrrol]-1'(5'H)-yl]ethyl]-, inner salt [ACD/Index Name]

spiro[3H-indole-3,2'-[2H]pyrrole]-2,5'(1'H,1H)-dione, 4'-hydroxy-3'-[(5-methyl-2-furanyl)carbonyl]-1'-[2-(4-morpholinyl)ethyl]-1-propyl-

3-hydroxy-4-[(5-methyl(2-furyl))carbonyl]-1-(2-morpholin-4-ylethyl)-6-propylspiro[3-pyrroline-5,3'-indoline]-2,7-dione

4'-(5-methylfuran-2-carbonyl)-1'-(2-morpholin-4-ium-4-ylethyl)-2,2'-dioxo-1-propylspiro[indole-3,5'-pyrrole]-3'-olate

4'-hydroxy-3'-(5-methyl-2-furoyl)-1'-(2-morpholin-4-ylethyl)-1-propylspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione

4'-hydroxy-3'-(5-methylfuran-2-carbonyl)-1'-(2-morpholinoethyl)-1-propylspiro[indoline-3,2'-pyrrole]-2,5'(1'H)-dione

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Experimental data
Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon
Predicted - Mcule

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density:
Boiling Point:	749.1±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization:	114.6±3.0 kJ/mol
Flash Point:	406.9±32.9 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors:	9
#H bond donors:	1
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	3.16
ACD/LogD (pH 5.5):	-0.31
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	2.04
ACD/LogD (pH 7.4):	-1.01
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	108 Å²
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  692.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  302.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.3E-019  (Modified Grain method)
    Subcooled liquid VP: 1.64E-016 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):  108.4
       log Kow used: -0.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  24099 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.567E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.42  (KowWin est)
  Log Kaw used:  -16.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4232
   Biowin2 (Non-Linear Model)     :   0.0104
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6181  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1543  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1697
   Biowin6 (MITI Non-Linear Model):   0.0105
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6251
 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):  2.19E-014 Pa (1.64E-016 mm Hg)
  Log Koa (Koawin est  ): 16.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E+008 
       Octanol/air (Koa) model:  8.55E+003 
   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 = 302.2679 E-12 cm3/molecule-sec
      Half-Life =     0.035 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.478 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  273.3
      Log Koc:  2.437 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.42 (estimated)

 Volatilization from Water:
    Henry LC:  2.67E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.802E+015  hours   (2.001E+014 days)
    Half-Life from Model Lake : 5.238E+016  hours   (2.183E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.0173          0.845        1000       
   Water     56.1            4.32e+003    1000       
   Soil      43.8            8.64e+003    1000       
   Sediment  0.111           3.89e+004    0          
     Persistence Time: 1.21e+003 hr

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4'-Hydroxy-3'-(5-methyl-2-furoyl)-1'-[2-(morpholin-4-yl)ethyl]-1-propylspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione

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