ChemSpider 2D Image | 1-(3,5-Dimethyl-1,2-oxazol-4-yl)cyclododecanol | C17H29NO2

1-(3,5-Dimethyl-1,2-oxazol-4-yl)cyclododecanol

  • Molecular FormulaC17H29NO2
  • Average mass279.418 Da
  • Monoisotopic mass279.219818 Da
  • ChemSpider ID2811744

More details:

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

1-(3,5-Dimethyl-1,2-oxazol-4-yl)cyclododecanol [German] [ACD/IUPAC Name]
1-(3,5-Dimethyl-1,2-oxazol-4-yl)cyclododecanol [ACD/IUPAC Name]
1-(3,5-Diméthyl-1,2-oxazol-4-yl)cyclododécanol [French] [ACD/IUPAC Name]
Cyclododecanol, 1-(3,5-dimethyl-4-isoxazolyl)- [ACD/Index Name]
1-(3,5-dimethyl-1,2-oxazol-4-yl)cyclododecan-1-ol
1-(3,5-dimethyl-4-isoxazolyl)cyclododecanol
124745-09-1 [RN]
AC1MTFM3
AGN-PC-0KWPZO
CHEMBL1509917
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AM-970/41069538 [DBID]
MLS000698146 [DBID]
SMR000228470 [DBID]
ZINC04656168 [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: 425.6±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.7±3.0 kJ/mol
    Flash Point: 211.2±27.3 °C
    Index of Refraction: 1.490
    Molar Refractivity: 81.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 1
    ACD/LogP: 5.10
    ACD/LogD (pH 5.5): 4.62
    ACD/BCF (pH 5.5): 1925.01
    ACD/KOC (pH 5.5): 7808.97
    ACD/LogD (pH 7.4): 4.62
    ACD/BCF (pH 7.4): 1925.01
    ACD/KOC (pH 7.4): 7808.96
    Polar Surface Area: 46 Å2
    Polarizability: 32.2±0.5 10-24cm3
    Surface Tension: 36.0±3.0 dyne/cm
    Molar Volume: 281.1±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) =  5.57

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  373.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.07E-008  (Modified Grain method)
    Subcooled liquid VP: 1.07E-006 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):  0.2825
       log Kow used: 5.57 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  123.71 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.050E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.57  (KowWin est)
  Log Kaw used:  -5.946  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.516
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5399
   Biowin2 (Non-Linear Model)     :   0.1783
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2199  (months      )
   Biowin4 (Primary Survey Model) :   3.1541  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2484
   Biowin6 (MITI Non-Linear Model):   0.1272
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5618
 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):  0.000143 Pa (1.07E-006 mm Hg)
  Log Koa (Koawin est  ): 11.516
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.021 
       Octanol/air (Koa) model:  0.0805 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.432 
       Mackay model           :  0.627 
       Octanol/air (Koa) model:  0.866 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.9605 E-12 cm3/molecule-sec
      Half-Life =     0.345 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.146 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.529 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.685E+004
      Log Koc:  4.227 

 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 = 3.589 (BCF = 3883)
       log Kow used: 5.57 (estimated)

 Volatilization from Water:
    Henry LC:  2.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.533E+004  hours   (1472 days)
    Half-Life from Model Lake : 3.856E+005  hours   (1.607E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              89.10  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.35  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       0.0595          8.29         1000       
   Water     4.4             1.44e+003    1000       
   Soil      52.5            2.88e+003    1000       
   Sediment  43              1.3e+004     0          
     Persistence Time: 3.59e+003 hr

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