ChemSpider 2D Image | 2-[4-(naphthalen-2-yloxy)phenyl]-hexahydroisoindole-1,3-dione | C24H21NO3

2-[4-(naphthalen-2-yloxy)phenyl]-hexahydroisoindole-1,3-dione

  • Molecular FormulaC24H21NO3
  • Average mass371.428 Da
  • Monoisotopic mass371.152130 Da
  • ChemSpider ID2635219

More details:

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

1H-Isoindole-1,3(2H)-dione, hexahydro-2-[4-(2-naphthalenyloxy)phenyl]- [ACD/Index Name]
2-[4-(2-Naphthyloxy)phenyl]hexahydro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[4-(2-Naphthyloxy)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[4-(2-Naphtyloxy)phényl]hexahydro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[4-(naphthalen-2-yloxy)phenyl]-hexahydroisoindole-1,3-dione
2-[4-(naphthalen-2-yloxy)phenyl]-octahydro-1H-isoindole-1,3-dione
2-(4-naphthalen-2-yloxyphenyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
2-[4-(naphthalen-2-yloxy)phenyl]hexahydro-1H-isoindole-1,3(2H)-dione
2-[4-(Naphthalen-2-yloxy)-phenyl]-hexahydro-isoindole-1,3-dione
329195-83-7 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12272162 [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: 624.3±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.8 mmHg at 25°C
    Enthalpy of Vaporization: 92.4±3.0 kJ/mol
    Flash Point: 331.3±26.8 °C
    Index of Refraction: 1.653
    Molar Refractivity: 107.5±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.76
    ACD/LogD (pH 5.5): 4.49
    ACD/BCF (pH 5.5): 1515.56
    ACD/KOC (pH 5.5): 6580.40
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1515.56
    ACD/KOC (pH 7.4): 6580.42
    Polar Surface Area: 47 Å2
    Polarizability: 42.6±0.5 10-24cm3
    Surface Tension: 53.8±3.0 dyne/cm
    Molar Volume: 293.6±3.0 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) =  4.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  598.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.22E-013  (Modified Grain method)
    Subcooled liquid VP: 7.94E-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):  0.4002
       log Kow used: 4.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.014196 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.711E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.75  (KowWin est)
  Log Kaw used:  -7.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.558
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7026
   Biowin2 (Non-Linear Model)     :   0.4956
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3202  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3890  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0035
   Biowin6 (MITI Non-Linear Model):   0.0076
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4368
 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):  1.06E-008 Pa (7.94E-011 mm Hg)
  Log Koa (Koawin est  ): 12.558
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  283 
       Octanol/air (Koa) model:  0.887 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.986 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.6445 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.464 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   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    :  7.366E+004
      Log Koc:  4.867 

 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 = 2.960 (BCF = 912.6)
       log Kow used: 4.75 (estimated)

 Volatilization from Water:
    Henry LC:  3.81E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.962E+006  hours   (1.234E+005 days)
    Half-Life from Model Lake : 3.231E+007  hours   (1.346E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              68.23  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.62  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       0.0884          2.93         1000       
   Water     13              900          1000       
   Soil      69.8            1.8e+003     1000       
   Sediment  17.1            8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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