ChemSpider 2D Image | 3-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-[4-(hexyloxy)phenyl]-2,5-pyrrolidinedione | C24H28N2O5

3-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-[4-(hexyloxy)phenyl]-2,5-pyrrolidinedione

  • Molecular FormulaC24H28N2O5
  • Average mass424.490 Da
  • Monoisotopic mass424.199829 Da
  • ChemSpider ID2133842

More details:

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

2,5-Pyrrolidinedione, 3-[(1,3-benzodioxol-5-ylmethyl)amino]-1-[4-(hexyloxy)phenyl]- [ACD/Index Name]
3-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-[4-(hexyloxy)phenyl]-2,5-pyrrolidindion [German] [ACD/IUPAC Name]
3-[(1,3-Benzodioxol-5-ylmethyl)amino]-1-[4-(hexyloxy)phenyl]-2,5-pyrrolidinedione [ACD/IUPAC Name]
3-[(1,3-Benzodioxol-5-ylméthyl)amino]-1-[4-(hexyloxy)phényl]-2,5-pyrrolidinedione [French] [ACD/IUPAC Name]
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
3-[(1,3-benzodioxol-5-ylmethyl)amino]-1-[4-(hexyloxy)phenyl]pyrrolidine-2,5-dione
3-[(2H-benzo[3,4-d]1,3-dioxolen-5-ylmethyl)amino]-1-(4-hexyloxyphenyl)azolidine-2,5-dione
3-[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-1-(4-hexyloxy-phenyl)-pyrrolidine-2,5-dione
469890-41-3 [RN]

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

BAS 00702760 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 644.5±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 95.1±3.0 kJ/mol
    Flash Point: 343.6±31.5 °C
    Index of Refraction: 1.612
    Molar Refractivity: 115.9±0.4 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 3.92
    ACD/LogD (pH 5.5): 3.71
    ACD/BCF (pH 5.5): 385.74
    ACD/KOC (pH 5.5): 2453.78
    ACD/LogD (pH 7.4): 3.72
    ACD/BCF (pH 7.4): 395.24
    ACD/KOC (pH 7.4): 2514.19
    Polar Surface Area: 77 Å2
    Polarizability: 45.9±0.5 10-24cm3
    Surface Tension: 57.4±5.0 dyne/cm
    Molar Volume: 333.4±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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.64E-014  (Modified Grain method)
    Subcooled liquid VP: 1.81E-011 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):  19.19
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.806 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Imides
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.059E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -10.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.454
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2449
   Biowin2 (Non-Linear Model)     :   0.0092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5084  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0810
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3673
 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):  2.41E-009 Pa (1.81E-011 mm Hg)
  Log Koa (Koawin est  ): 12.454
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E+003 
       Octanol/air (Koa) model:  0.698 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.982 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 407.4049 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.903 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     9.639999 E-17 cm3/molecule-sec
      Half-Life =     0.119 Days (at 7E11 mol/cm3)
      Half-Life =      2.853 Hrs
   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    :  440
      Log Koc:  2.643 

 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 = 1.149 (BCF = 14.09)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.585E+008  hours   (2.327E+007 days)
    Half-Life from Model Lake : 6.092E+009  hours   (2.538E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.0252          0.516        1000       
   Water     23.8            900          1000       
   Soil      76              1.8e+003     1000       
   Sediment  0.164           8.1e+003     0          
     Persistence Time: 948 hr

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