ChemSpider 2D Image | 3-Dodecyl-4-hydroxy-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one | C21H39NO3

3-Dodecyl-4-hydroxy-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one

  • Molecular FormulaC21H39NO3
  • Average mass353.539 Da
  • Monoisotopic mass353.292999 Da
  • ChemSpider ID3477734

More details:

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

1-Oxa-3-azaspiro[4.5]decan-2-one, 3-dodecyl-4-hydroxy-4-methyl- [ACD/Index Name]
3-Dodecyl-4-hydroxy-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-on [German] [ACD/IUPAC Name]
3-Dodecyl-4-hydroxy-4-methyl-1-oxa-3-azaspiro[4.5]decan-2-one [ACD/IUPAC Name]
3-Dodécyl-4-hydroxy-4-méthyl-1-oxa-3-azaspiro[4.5]décan-2-one [French] [ACD/IUPAC Name]
3-Dodecyl-4-hydroxy-4-methyl-1-oxa-3-aza-spiro[4.5]decan-2-one

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

A1800/0076124 [DBID]
ChemDiv1_025374 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 513.3±43.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 90.3±6.0 kJ/mol
Flash Point: 264.2±28.2 °C
Index of Refraction: 1.508
Molar Refractivity: 102.5±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 1
ACD/LogP: 7.18
ACD/LogD (pH 5.5): 7.07
ACD/BCF (pH 5.5): 140118.77
ACD/KOC (pH 5.5): 168050.41
ACD/LogD (pH 7.4): 7.07
ACD/BCF (pH 7.4): 140118.61
ACD/KOC (pH 7.4): 168050.22
Polar Surface Area: 50 Å2
Polarizability: 40.6±0.5 10-24cm3
Surface Tension: 41.7±5.0 dyne/cm
Molar Volume: 343.8±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) =  7.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  458.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-011  (Modified Grain method)
    Subcooled liquid VP: 3.33E-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):  0.002289
       log Kow used: 7.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.028147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.34E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.467E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.51  (KowWin est)
  Log Kaw used:  -6.865  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.375
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3993
   Biowin2 (Non-Linear Model)     :   0.0688
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2453  (months      )
   Biowin4 (Primary Survey Model) :   3.4935  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3951
   Biowin6 (MITI Non-Linear Model):   0.3733
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6234
 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):  4.44E-007 Pa (3.33E-009 mm Hg)
  Log Koa (Koawin est  ): 14.375
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.76 
       Octanol/air (Koa) model:  58.2 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.0717 E-12 cm3/molecule-sec
      Half-Life =     0.323 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.695E+004
      Log Koc:  4.229 

 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 = 2.616 (BCF = 412.6)
       log Kow used: 7.51 (estimated)

 Volatilization from Water:
    Henry LC:  3.34E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.296E+005  hours   (1.373E+004 days)
    Half-Life from Model Lake : 3.596E+006  hours   (1.498E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.98  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.20  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       0.0505          7.76         1000       
   Water     1.37            1.44e+003    1000       
   Soil      33.6            2.88e+003    1000       
   Sediment  64.9            1.3e+004     0          
     Persistence Time: 5.02e+003 hr

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