1'-[3-(Dimethylamino)propyl]-4'-hydroxy-3'-(4-methylbenzoyl)-1-propylspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione

Molecular FormulaC₂₇H₃₁N₃O₄
Average mass461.553 Da
Monoisotopic mass461.231445 Da
ChemSpider ID12277050

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Names and Synonyms

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

1'-[3-(Dimethylamino)propyl]-4'-hydroxy-3'-(4-methylbenzoyl)-1-propylspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dion [German] [ACD/IUPAC Name]

1'-[3-(Dimethylamino)propyl]-4'-hydroxy-3'-(4-methylbenzoyl)-1-propylspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione [ACD/IUPAC Name]

1'-[3-(Diméthylamino)propyl]-4'-hydroxy-3'-(4-méthylbenzoyl)-1-propylspiro[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, 1'-[3-(dimethylamino)propyl]-4'-hydroxy-3'-(4-methylbenzoyl)-1-propyl- [ACD/Index Name]

(4'E)-1'-[3-(dimethylamino)propyl]-4'-[hydroxy-(4-methylphenyl)methylidene]-1-propylspiro[indole-3,5'-pyrrolidine]-2,2',3'-trione

1'-(3-(dimethylamino)propyl)-4'-hydroxy-3'-(4-methylbenzoyl)-1-propylspiro[indoline-3,2'-pyrrole]-2,5'(1'H)-dione

1'-[3-(dimethylamino)propyl]-3'-hydroxy-4'-(4-methylbenzoyl)-1-propyl-1,1',2,2'-tetrahydrospiro[indole-3,5'-pyrrole]-2,2'-dione

1-[3-(dimethylamino)propyl]-3-hydroxy-4-[(4-methylphenyl)carbonyl]-6-propylspiro[3-pyrroline-5,3'-indoline]-2,7-dione

1'-[3-(dimethylamino)propyl]-4'-hydroxy-3'-(4-methylbenzoyl)-1-propyl-1,1',2,5'-tetrahydrospiro[indole-3,2'-pyrrole]-2,5'-dione

1'-[3-(dimethylamino)propyl]-4'-hydroxy-3'-[(4-methylphenyl)carbonyl]-1-propylspiro[indole-3,2'-pyrrole]-2,5'(1H,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:	1.3±0.1 g/cm³
Boiling Point:	711.3±60.0 °C at 760 mmHg
Vapour Pressure:	0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization:	109.2±3.0 kJ/mol
Flash Point:	384.0±32.9 °C
Index of Refraction:	1.649
Molar Refractivity:	129.8±0.4 cm³
#H bond acceptors:	7
#H bond donors:	1
#Freely Rotating Bonds:	8
#Rule of 5 Violations:	0

ACD/LogP:	4.81
ACD/LogD (pH 5.5):	0.04
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.74
ACD/LogD (pH 7.4):	0.07
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.89
Polar Surface Area:	81 Å²
Polarizability:	51.5±0.5 10^-24cm³
Surface Tension:	63.1±5.0 dyne/cm
Molar Volume:	356.2±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) =  1.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  675.49  (Adapted Stein & Brown method)
    Melting Pt (deg C):  294.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.79E-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):  91.15
       log Kow used: 1.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  157.07 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 :   5.19E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.858E-021 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.34  (KowWin est)
  Log Kaw used:  -14.673  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.013
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7791
   Biowin2 (Non-Linear Model)     :   0.2959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6665  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.1899  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2094
   Biowin6 (MITI Non-Linear Model):   0.0154
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2119
 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  ): 16.013
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.88E+007 
       Octanol/air (Koa) model:  2.53E+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 = 139.6500 E-12 cm3/molecule-sec
      Half-Life =     0.077 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.919 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    :  2234
      Log Koc:  3.349 

 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 = -0.512 (BCF = 0.3077)
       log Kow used: 1.34 (estimated)

 Volatilization from Water:
    Henry LC:  5.19E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.424E+013  hours   (1.01E+012 days)
    Half-Life from Model Lake : 2.644E+014  hours   (1.102E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.0636          1.82         1000       
   Water     46.4            4.32e+003    1000       
   Soil      53.4            8.64e+003    1000       
   Sediment  0.112           3.89e+004    0          
     Persistence Time: 1.2e+003 hr

Click to predict properties on the Chemicalize site

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1'-[3-(Dimethylamino)propyl]-4'-hydroxy-3'-(4-methylbenzoyl)-1-propylspiro[indole-3,2'-pyrrole]-2,5'(1H,1'H)-dione

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