ChemSpider 2D Image | 2-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methoxyphenyl)propyl]-1H-isoindole-1,3(2H)-dione | C25H29NO4

2-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methoxyphenyl)propyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC25H29NO4
  • Average mass407.502 Da
  • Monoisotopic mass407.209656 Da
  • ChemSpider ID2397316

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[3-(4-methoxyphenyl)-3-(tetrahydro-2,2-dimethyl-2H-pyran-4-yl)propyl]- [ACD/Index Name]
2-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methoxyphenyl)propyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[3-(2,2-Dimethyltetrahydro-2H-pyran-4-yl)-3-(4-methoxyphenyl)propyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[3-(2,2-Diméthyltétrahydro-2H-pyran-4-yl)-3-(4-méthoxyphényl)propyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]-2,3-dihydro-1H-isoindole-1,3-dione
2-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]isoindole-1,3-dione
306965-91-3 [RN]

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

BAS 03021757 [DBID]
EU-0042412 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 544.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 82.4±3.0 kJ/mol
    Flash Point: 283.3±25.9 °C
    Index of Refraction: 1.568
    Molar Refractivity: 114.8±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.12
    ACD/LogD (pH 5.5): 5.18
    ACD/BCF (pH 5.5): 5134.29
    ACD/KOC (pH 5.5): 15759.92
    ACD/LogD (pH 7.4): 5.18
    ACD/BCF (pH 7.4): 5134.29
    ACD/KOC (pH 7.4): 15759.92
    Polar Surface Area: 56 Å2
    Polarizability: 45.5±0.5 10-24cm3
    Surface Tension: 44.5±3.0 dyne/cm
    Molar Volume: 350.6±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) =  6.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  587.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  253.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.06E-013  (Modified Grain method)
    Subcooled liquid VP: 1.56E-010 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):  0.0173
       log Kow used: 6.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.015686 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.72E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.568E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.09  (KowWin est)
  Log Kaw used:  -10.561  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.651
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2088
   Biowin2 (Non-Linear Model)     :   0.0060
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9449  (months      )
   Biowin4 (Primary Survey Model) :   3.1052  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0082
   Biowin6 (MITI Non-Linear Model):   0.0074
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9295
 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):  2.08E-008 Pa (1.56E-010 mm Hg)
  Log Koa (Koawin est  ): 16.651
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  144 
       Octanol/air (Koa) model:  1.1E+004 
   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 =  71.1260 E-12 cm3/molecule-sec
      Half-Life =     0.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.805 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    :  6994
      Log Koc:  3.845 

 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 = 3.990 (BCF = 9765)
       log Kow used: 6.09 (estimated)

 Volatilization from Water:
    Henry LC:  6.72E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.759E+009  hours   (7.328E+007 days)
    Half-Life from Model Lake : 1.919E+010  hours   (7.994E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              92.50  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.73  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       0.0113          3.61         1000       
   Water     2.35            1.44e+003    1000       
   Soil      45.5            2.88e+003    1000       
   Sediment  52.2            1.3e+004     0          
     Persistence Time: 4.87e+003 hr

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