ChemSpider 2D Image | 1'-[3-(Ethylamino)propyl]-3,4-dihydro-2H,2'H,5'H-spiro[naphthalene-1,3'-pyrrolidine]-2',5'-dione | C18H24N2O2

1'-[3-(Ethylamino)propyl]-3,4-dihydro-2H,2'H,5'H-spiro[naphthalene-1,3'-pyrrolidine]-2',5'-dione

  • Molecular FormulaC18H24N2O2
  • Average mass300.395 Da
  • Monoisotopic mass300.183777 Da
  • ChemSpider ID151278

More details:

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

1'-[3-(Ethylamino)propyl]-3,4-dihydro-2H,2'H,5'H-spiro[naphthalene-1,3'-pyrrolidine]-2',5'-dion [German] [ACD/IUPAC Name]
1'-[3-(Ethylamino)propyl]-3,4-dihydro-2H,2'H,5'H-spiro[naphthalene-1,3'-pyrrolidine]-2',5'-dione [ACD/IUPAC Name]
1'-[3-(Éthylamino)propyl]-3,4-dihydro-2H,2'H,5'H-spiro[naphthalene-1,3'-pyrrolidine]-2',5'-dione [French] [ACD/IUPAC Name]
Spiro[naphthalene-1(2H),3'-pyrrolidine]-2',5'-dione, 1'-[3-(ethylamino)propyl]-3,4-dihydro- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 494.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 76.2±3.0 kJ/mol
Flash Point: 252.8±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 86.0±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.42
ACD/LogD (pH 5.5): -0.25
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.24
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.11
Polar Surface Area: 49 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 50.3±5.0 dyne/cm
Molar Volume: 257.2±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) =  2.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  495.96  (Adapted Stein & Brown method)
    Melting Pt (deg C):  210.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.7E-010  (Modified Grain method)
    Subcooled liquid VP: 3.47E-008 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):  45.66
       log Kow used: 2.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  353.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.03E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.203E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.84  (KowWin est)
  Log Kaw used:  -10.081  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.921
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6291
   Biowin2 (Non-Linear Model)     :   0.2153
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2728  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1538
   Biowin6 (MITI Non-Linear Model):   0.0381
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1600
 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):  4.63E-006 Pa (3.47E-008 mm Hg)
  Log Koa (Koawin est  ): 12.921
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.648 
       Octanol/air (Koa) model:  2.05 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.959 
       Mackay model           :  0.981 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 118.2639 E-12 cm3/molecule-sec
      Half-Life =     0.090 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.085 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.97 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.047E+004
      Log Koc:  4.311 

 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 = 1.488 (BCF = 30.8)
       log Kow used: 2.84 (estimated)

 Volatilization from Water:
    Henry LC:  2.03E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.999E+008  hours   (2.083E+007 days)
    Half-Life from Model Lake : 5.453E+009  hours   (2.272E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.54  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.42  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       0.000574        2.17         1000       
   Water     13.6            900          1000       
   Soil      86.2            1.8e+003     1000       
   Sediment  0.219           8.1e+003     0          
     Persistence Time: 1.74e+003 hr

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