ChemSpider 2D Image | 2-{2-[2,2-Dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1H-isoindole-1,3(2H)-dione | C22H31NO3

2-{2-[2,2-Dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC22H31NO3
  • Average mass357.486 Da
  • Monoisotopic mass357.230408 Da
  • ChemSpider ID3479095

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-(3-methylbutyl)-2H-pyran-4-yl]ethyl]- [ACD/Index Name]
2-{2-[2,2-Dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{2-[2,2-Dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{2-[2,2-Diméthyl-4-(3-méthylbutyl)tétrahydro-2H-pyran-4-yl]éthyl}-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-[2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]isoindole-1,3-dione
2-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]isoindole-1,3-dione
2-{2-[(4S)-2,2-Dimethyl-4-(3-methylbutyl)tetrahydro-2H-pyran-4-yl]ethyl}-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
859140-50-4 [RN]
AC1N75R6
AGN-PC-0K8YST
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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: 456.3±18.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.8±21.2 °C
    Index of Refraction: 1.516
    Molar Refractivity: 102.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.70
    ACD/LogD (pH 5.5): 5.49
    ACD/BCF (pH 5.5): 8788.72
    ACD/KOC (pH 5.5): 23155.39
    ACD/LogD (pH 7.4): 5.49
    ACD/BCF (pH 7.4): 8788.72
    ACD/KOC (pH 7.4): 23155.39
    Polar Surface Area: 47 Å2
    Polarizability: 40.5±0.5 10-24cm3
    Surface Tension: 36.6±3.0 dyne/cm
    Molar Volume: 338.0±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) =  6.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.67E-011  (Modified Grain method)
    Subcooled liquid VP: 8.53E-009 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):  0.02676
       log Kow used: 6.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.083157 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.37E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.172E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.23  (KowWin est)
  Log Kaw used:  -7.748  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.978
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1379
   Biowin2 (Non-Linear Model)     :   0.0001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9762  (months      )
   Biowin4 (Primary Survey Model) :   3.0153  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0260
   Biowin6 (MITI Non-Linear Model):   0.0145
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2116
 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):  1.14E-006 Pa (8.53E-009 mm Hg)
  Log Koa (Koawin est  ): 13.978
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64 
       Octanol/air (Koa) model:  23.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  43.4208 E-12 cm3/molecule-sec
      Half-Life =     0.246 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.956 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2178
      Log Koc:  3.338 

 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 = 4.096 (BCF = 1.247e+004)
       log Kow used: 6.23 (estimated)

 Volatilization from Water:
    Henry LC:  4.37E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.533E+006  hours   (1.056E+005 days)
    Half-Life from Model Lake : 2.764E+007  hours   (1.151E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              92.92  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.15  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       0.0377          5.91         1000       
   Water     2.22            1.44e+003    1000       
   Soil      39.7            2.88e+003    1000       
   Sediment  58.1            1.3e+004     0          
     Persistence Time: 4.57e+003 hr

    Click to predict properties on the Chemicalize site


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