ChemSpider 2D Image | 3'-Benzoyl-1-butyl-1'-[3-(dimethylamino)propyl]-4'-hydroxyspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione | C27H31N3O4

3'-Benzoyl-1-butyl-1'-[3-(dimethylamino)propyl]-4'-hydroxyspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione

  • Molecular FormulaC27H31N3O4
  • Average mass461.553 Da
  • Monoisotopic mass461.231445 Da
  • ChemSpider ID12282430

More details:

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

3'-Benzoyl-1-butyl-1'-[3-(dimethylamino)propyl]-4'-hydroxyspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dion [German] [ACD/IUPAC Name]
3'-Benzoyl-1-butyl-1'-[3-(dimethylamino)propyl]-4'-hydroxyspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione [ACD/IUPAC Name]
3'-Benzoyl-1-butyl-1'-[3-(diméthylamino)propyl]-4'-hydroxyspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione [French] [ACD/IUPAC Name]
Spiro[3H-indole-3,2'-[2H]pyrrole]-2,5'(1'H,1H)-dione, 3'-benzoyl-1-butyl-1'-[3-(dimethylamino)propyl]-4'-hydroxy- [ACD/Index Name]
1-[3-(dimethylamino)propyl]-6-butyl-3-hydroxy-4-(phenylcarbonyl)spiro[3-pyrroline-5,3'-indoline]-2,7-dione
1-butyl-1'-[3-(dimethylamino)propyl]-4'-hydroxy-3'-(phenylcarbonyl)spiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione
3'-benzoyl-1-butyl-1'-(3-(dimethylamino)propyl)-4'-hydroxyspiro[indoline-3,2'-pyrrole]-2,5'(1'H)-dione

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

Density: 1.3±0.1 g/cm3
Boiling Point: 700.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 107.7±3.0 kJ/mol
Flash Point: 377.6±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 129.8±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): -0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.56
ACD/LogD (pH 7.4): -0.01
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.70
Polar Surface Area: 81 Å2
Polarizability: 51.5±0.5 10-24cm3
Surface Tension: 63.2±5.0 dyne/cm
Molar Volume: 356.7±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) =  1.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.78E-019  (Modified Grain method)
    Subcooled liquid VP: 5.8E-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):  101.8
       log Kow used: 1.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  152.91 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 :   6.25E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.448E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.28  (KowWin est)
  Log Kaw used:  -14.593  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.873
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9610
   Biowin2 (Non-Linear Model)     :   0.9001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0617  (months      )
   Biowin4 (Primary Survey Model) :   3.5324  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2256
   Biowin6 (MITI Non-Linear Model):   0.0196
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0091
 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):  7.73E-014 Pa (5.8E-016 mm Hg)
  Log Koa (Koawin est  ): 15.873
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E+007 
       Octanol/air (Koa) model:  1.83E+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 = 138.0643 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.930 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    :  2544
      Log Koc:  3.405 

 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 = -0.555 (BCF = 0.2785)
       log Kow used: 1.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.25E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+013  hours   (8.386E+011 days)
    Half-Life from Model Lake : 2.196E+014  hours   (9.148E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       0.0887          1.84         1000       
   Water     44.9            1.44e+003    1000       
   Soil      54.9            2.88e+003    1000       
   Sediment  0.104           1.3e+004     0          
     Persistence Time: 876 hr

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