ChemSpider 2D Image | 4'-Hydroxy-3'-(4-methoxy-3-methylbenzoyl)-1-methyl-1'-[2-(4-morpholinyl)ethyl]spiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione | C27H29N3O6

4'-Hydroxy-3'-(4-methoxy-3-methylbenzoyl)-1-methyl-1'-[2-(4-morpholinyl)ethyl]spiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione

  • Molecular FormulaC27H29N3O6
  • Average mass491.536 Da
  • Monoisotopic mass491.205627 Da
  • ChemSpider ID12235977

More details:

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

4'-Hydroxy-3'-(4-methoxy-3-methylbenzoyl)-1-methyl-1'-[2-(4-morpholinyl)ethyl]spiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dion [German] [ACD/IUPAC Name]
4'-Hydroxy-3'-(4-methoxy-3-methylbenzoyl)-1-methyl-1'-[2-(4-morpholinyl)ethyl]spiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione [ACD/IUPAC Name]
4'-Hydroxy-3'-(4-méthoxy-3-méthylbenzoyl)-1-méthyl-1'-[2-(4-morpholinyl)éthyl]spiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione [French] [ACD/IUPAC Name]
4'-Hydroxy-3'-(4-methoxy-3-methylbenzoyl)-1-methyl-1'-[2-(morpholin-4-yl)ethyl]spiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione
Spiro[3H-indole-3,2'-[2H]pyrrole]-2,5'(1'H,1H)-dione, 4'-hydroxy-3'-(4-methoxy-3-methylbenzoyl)-1-methyl-1'-[2-(4-morpholinyl)ethyl]- [ACD/Index Name]
3-hydroxy-4-[(4-methoxy-3-methylphenyl)carbonyl]-6-methyl-1-(2-morpholin-4-ylethyl)spiro[3-pyrroline-5,3'-indoline]-2,7-dione
4'-hydroxy-3'-(4-methoxy-3-methylbenzoyl)-1-methyl-1'-(2-morpholin-4-ylethyl)spiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione
4'-hydroxy-3'-(4-methoxy-3-methylbenzoyl)-1-methyl-1'-(2-morpholinoethyl)spiro[indoline-3,2'-pyrrole]-2,5'(1'H)-dione
4'-hydroxy-3'-[(4-methoxy-3-methylphenyl)carbonyl]-1-methyl-1'-[2-(morpholin-4-yl)ethyl]spiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione
879934-67-5 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 784.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.9 mmHg at 25°C
Enthalpy of Vaporization: 119.8±3.0 kJ/mol
Flash Point: 428.4±32.9 °C
Index of Refraction: 1.676
Molar Refractivity: 131.3±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.56
ACD/LogD (pH 5.5): 0.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.59
ACD/LogD (pH 7.4): -0.55
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 52.0±0.5 10-24cm3
Surface Tension: 71.1±5.0 dyne/cm
Molar Volume: 348.9±5.0 cm3

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

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -0.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  713.09  (Adapted Stein & Brown method)
    Melting Pt (deg C):  312.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-020  (Modified Grain method)
    Subcooled liquid VP: 3.54E-017 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):  95.12
       log Kow used: -0.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12615 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 :   9.00E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.435E-022 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.44  (KowWin est)
  Log Kaw used:  -18.434  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5494
   Biowin2 (Non-Linear Model)     :   0.0777
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5334  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2141  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2390
   Biowin6 (MITI Non-Linear Model):   0.0135
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.6741
 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):  4.72E-015 Pa (3.54E-017 mm Hg)
  Log Koa (Koawin est  ): 17.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.36E+008 
       Octanol/air (Koa) model:  2.42E+005 
   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 = 225.2774 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   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    :  102.8
      Log Koc:  2.012 

 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: -0.44 (estimated)

 Volatilization from Water:
    Henry LC:  9E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.442E+017  hours   (6.01E+015 days)
    Half-Life from Model Lake : 1.573E+018  hours   (6.556E+016 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       0.00457         1.13         1000       
   Water     54.1            4.32e+003    1000       
   Soil      45.8            8.64e+003    1000       
   Sediment  0.107           3.89e+004    0          
     Persistence Time: 1.44e+003 hr

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