ChemSpider 2D Image | 3-Hydroxy-2-(4-methylcyclohexyl)-3-phenyl-1-isoindolinone | C21H23NO2

3-Hydroxy-2-(4-methylcyclohexyl)-3-phenyl-1-isoindolinone

  • Molecular FormulaC21H23NO2
  • Average mass321.413 Da
  • Monoisotopic mass321.172882 Da
  • ChemSpider ID4465524

More details:

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

1H-Isoindol-1-one, 2,3-dihydro-3-hydroxy-2-(4-methylcyclohexyl)-3-phenyl- [ACD/Index Name]
3-Hydroxy-2-(4-methylcyclohexyl)-3-phenyl-1-isoindolinon [German] [ACD/IUPAC Name]
3-Hydroxy-2-(4-methylcyclohexyl)-3-phenyl-1-isoindolinone [ACD/IUPAC Name]
3-Hydroxy-2-(4-méthylcyclohexyl)-3-phényl-1-isoindolinone [French] [ACD/IUPAC Name]
3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindolin-1-one
3-hydroxy-2-(4-methylcyclohexyl)-3-phenyl-2,3-dihydro-1H-isoindol-1-one
3-hydroxy-2-(4-methylcyclohexyl)-3-phenylisoindol-1-one
957335-28-3 [RN]
AC1NS8I0
AGN-PC-05XUX3
More...

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

A4076/0173701 [DBID]
AO-080/43378542 [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: 512.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 82.5±3.0 kJ/mol
Flash Point: 263.6±30.1 °C
Index of Refraction: 1.624
Molar Refractivity: 93.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.24
ACD/BCF (pH 5.5): 171.42
ACD/KOC (pH 5.5): 1382.75
ACD/LogD (pH 7.4): 3.24
ACD/BCF (pH 7.4): 171.39
ACD/KOC (pH 7.4): 1382.56
Polar Surface Area: 41 Å2
Polarizability: 37.2±0.5 10-24cm3
Surface Tension: 53.3±3.0 dyne/cm
Molar Volume: 265.8±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) =  4.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  478.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  202.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.11E-011  (Modified Grain method)
    Subcooled liquid VP: 8.39E-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):  2.397
       log Kow used: 4.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.2557 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.56E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.958E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.20  (KowWin est)
  Log Kaw used:  -10.643  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.843
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7488
   Biowin2 (Non-Linear Model)     :   0.7706
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2445  (months      )
   Biowin4 (Primary Survey Model) :   3.4409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1283
   Biowin6 (MITI Non-Linear Model):   0.0246
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1874
 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):  1.12E-007 Pa (8.39E-010 mm Hg)
  Log Koa (Koawin est  ): 14.843
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.8 
       Octanol/air (Koa) model:  171 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.1398 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.908 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1369
      Log Koc:  3.136 

 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 = 2.531 (BCF = 339.6)
       log Kow used: 4.20 (estimated)

 Volatilization from Water:
    Henry LC:  5.56E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.888E+009  hours   (7.866E+007 days)
    Half-Life from Model Lake :  2.06E+010  hours   (8.581E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              39.94  percent
    Total biodegradation:        0.40  percent
    Total sludge adsorption:    39.54  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       0.00351         5.82         1000       
   Water     8.33            1.44e+003    1000       
   Soil      87.6            2.88e+003    1000       
   Sediment  4.05            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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