ChemSpider 2D Image | 3-Hydroxy-3-(2-oxocyclododecyl)-1,3-dihydro-2H-indol-2-one | C20H27NO3

3-Hydroxy-3-(2-oxocyclododecyl)-1,3-dihydro-2H-indol-2-one

  • Molecular FormulaC20H27NO3
  • Average mass329.433 Da
  • Monoisotopic mass329.199097 Da
  • ChemSpider ID2381588

More details:






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

2H-Indol-2-one, 1,3-dihydro-3-hydroxy-3-(2-oxocyclododecyl)- [ACD/Index Name]
3-Hydroxy-3-(2-oxocyclododecyl)-1,3-dihydro-2H-indol-2-on [German] [ACD/IUPAC Name]
3-Hydroxy-3-(2-oxocyclododecyl)-1,3-dihydro-2H-indol-2-one [ACD/IUPAC Name]
3-Hydroxy-3-(2-oxocyclododécyl)-1,3-dihydro-2H-indol-2-one [French] [ACD/IUPAC Name]
(3S)-3-hydroxy-3-[(1R)-2-oxocyclododecyl]-1H-indol-2-one
3-Hydroxy-3-(2-oxo-cyclododecyl)-1,3-dihydro-indol-2-one
3-hydroxy-3-(2-oxocyclododecyl)-1H-indol-2-one
3-hydroxy-3-(2-oxocyclododecyl)-2,3-dihydro-1H-indol-2-one
85788-73-4 [RN]
AC1MIXWH
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-219/12748069 [DBID]
BAS 01238960 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 553.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.8±3.0 kJ/mol
Flash Point: 288.7±30.1 °C
Index of Refraction: 1.551
Molar Refractivity: 92.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.40
ACD/LogD (pH 5.5): 3.83
ACD/BCF (pH 5.5): 476.59
ACD/KOC (pH 5.5): 2874.86
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 476.55
ACD/KOC (pH 7.4): 2874.67
Polar Surface Area: 66 Å2
Polarizability: 36.6±0.5 10-24cm3
Surface Tension: 45.9±3.0 dyne/cm
Molar Volume: 289.5±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) =  3.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.89E-013  (Modified Grain method)
    Subcooled liquid VP: 2.67E-011 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):  4.037
       log Kow used: 3.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1002.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.88  (KowWin est)
  Log Kaw used:  -10.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.018
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6238
   Biowin2 (Non-Linear Model)     :   0.2397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1823  (months      )
   Biowin4 (Primary Survey Model) :   3.4022  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2866
   Biowin6 (MITI Non-Linear Model):   0.1043
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0003
 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):  3.56E-009 Pa (2.67E-011 mm Hg)
  Log Koa (Koawin est  ): 14.018
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  843 
       Octanol/air (Koa) model:  25.6 
   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 =  41.7291 E-12 cm3/molecule-sec
      Half-Life =     0.256 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.076 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    :  285.6
      Log Koc:  2.456 

 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 = 2.284 (BCF = 192.3)
       log Kow used: 3.88 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.97E+008  hours   (2.488E+007 days)
    Half-Life from Model Lake : 6.513E+009  hours   (2.714E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              24.90  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    24.62  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       0.0903          6.15         1000       
   Water     11.4            1.44e+003    1000       
   Soil      85.9            2.88e+003    1000       
   Sediment  2.55            1.3e+004     0          
     Persistence Time: 2.05e+003 hr




                    

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