ChemSpider 2D Image | 2-[2-(4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione | C20H27NO3

2-[2-(4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID3003564

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[2-[tetrahydro-2,2-dimethyl-4-(1-methylethyl)-2H-pyran-4-yl]ethyl]- [ACD/Index Name]
2-[2-(4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-[2-(4-Isopropyl-2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-[2-(4-Isopropyl-2,2-diméthyltétrahydro-2H-pyran-4-yl)éthyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-(2,2-dimethyl-4-propan-2-yloxan-4-yl)ethyl]isoindole-1,3-dione
2-[2-[(4S)-2,2-dimethyl-4-propan-2-yloxan-4-yl]ethyl]isoindole-1,3-dione
858750-31-9 [RN]
AC1MWJ82
AGN-PC-0JXWM4
MCULE-7027450828
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 430.0±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.5±3.0 kJ/mol
    Flash Point: 213.9±21.2 °C
    Index of Refraction: 1.525
    Molar Refractivity: 92.7±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.64
    ACD/LogD (pH 5.5): 4.34
    ACD/BCF (pH 5.5): 1178.80
    ACD/KOC (pH 5.5): 5497.13
    ACD/LogD (pH 7.4): 4.34
    ACD/BCF (pH 7.4): 1178.80
    ACD/KOC (pH 7.4): 5497.13
    Polar Surface Area: 47 Å2
    Polarizability: 36.8±0.5 10-24cm3
    Surface Tension: 38.0±3.0 dyne/cm
    Molar Volume: 302.6±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) =  5.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  496.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-010  (Modified Grain method)
    Subcooled liquid VP: 3.31E-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):  0.2723
       log Kow used: 5.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.90875 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.48E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.556E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.25  (KowWin est)
  Log Kaw used:  -7.994  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.244
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1245
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0382  (months      )
   Biowin4 (Primary Survey Model) :   3.0558  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0106
   Biowin6 (MITI Non-Linear Model):   0.0138
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2635
 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):  4.41E-006 Pa (3.31E-008 mm Hg)
  Log Koa (Koawin est  ): 13.244
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.68 
       Octanol/air (Koa) model:  4.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.961 
       Mackay model           :  0.982 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.5947 E-12 cm3/molecule-sec
      Half-Life =     0.263 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.971 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  661.6
      Log Koc:  2.821 

 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 = 3.340 (BCF = 2186)
       log Kow used: 5.25 (estimated)

 Volatilization from Water:
    Henry LC:  2.48E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.285E+006  hours   (1.785E+005 days)
    Half-Life from Model Lake : 4.675E+007  hours   (1.948E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              84.19  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.47  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       0.0237          6.32         1000       
   Water     5.55            1.44e+003    1000       
   Soil      65.5            2.88e+003    1000       
   Sediment  28.9            1.3e+004     0          
     Persistence Time: 3.45e+003 hr

    Click to predict properties on the Chemicalize site


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