ChemSpider 2D Image | Cyclohexyl 2-(2,5-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylate | C23H23NO4

Cyclohexyl 2-(2,5-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylate

  • Molecular FormulaC23H23NO4
  • Average mass377.433 Da
  • Monoisotopic mass377.162720 Da
  • ChemSpider ID1024275

More details:

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

1H-Isoindole-5-carboxylic acid, 2-(2,5-dimethylphenyl)-2,3-dihydro-1,3-dioxo-, cyclohexyl ester [ACD/Index Name]
2-(2,5-Diméthylphényl)-1,3-dioxo-5-isoindolinecarboxylate de cyclohexyle [French] [ACD/IUPAC Name]
Cyclohexyl 2-(2,5-dimethylphenyl)-1,3-dioxo-5-isoindolinecarboxylate [ACD/IUPAC Name]
Cyclohexyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindoline-5-carboxylate
Cyclohexyl-2-(2,5-dimethylphenyl)-1,3-dioxo-5-isoindolincarboxylat [German] [ACD/IUPAC Name]
2-(2,5-Dimethyl-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindole-5-carboxylic acid cyclohexyl ester
351895-52-8 [RN]
AC1LO90H
AGN-PC-0K24W3
AKOS001013575
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-918/12086802 [DBID]
EU-0011650 [DBID]
ZINC00990580 [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: 566.6±60.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 85.1±3.0 kJ/mol
    Flash Point: 296.5±32.9 °C
    Index of Refraction: 1.627
    Molar Refractivity: 104.2±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.36
    ACD/LogD (pH 5.5): 4.95
    ACD/BCF (pH 5.5): 3422.01
    ACD/KOC (pH 5.5): 11787.82
    ACD/LogD (pH 7.4): 4.95
    ACD/BCF (pH 7.4): 3422.01
    ACD/KOC (pH 7.4): 11787.82
    Polar Surface Area: 64 Å2
    Polarizability: 41.3±0.5 10-24cm3
    Surface Tension: 58.1±5.0 dyne/cm
    Molar Volume: 294.2±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  580.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  250.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.65E-013  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.2874
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.51E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.495E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -7.513  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8514
   Biowin2 (Non-Linear Model)     :   0.9470
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3556  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3951  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1763
   Biowin6 (MITI Non-Linear Model):   0.0283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8688
 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):  3.23E-008 Pa (2.42E-010 mm Hg)
  Log Koa (Koawin est  ): 12.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  93 
       Octanol/air (Koa) model:  0.607 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.98 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  52.4519 E-12 cm3/molecule-sec
      Half-Life =     0.204 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.447 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    :  1951
      Log Koc:  3.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.917E-001  L/mol-sec
  Kb Half-Life at pH 8:      27.503  days   
  Kb Half-Life at pH 7:     275.031  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.057 (BCF = 1140)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  7.51E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.515E+006  hours   (6.311E+004 days)
    Half-Life from Model Lake : 1.652E+007  hours   (6.885E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.124           4.89         1000       
   Water     11.8            900          1000       
   Soil      67.4            1.8e+003     1000       
   Sediment  20.7            8.1e+003     0          
     Persistence Time: 1.48e+003 hr

    Click to predict properties on the Chemicalize site


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