ChemSpider 2D Image | 1-(3-Methyl-5-phenyl-1,2-oxazol-4-yl)cyclopentadecanol | C25H37NO2

1-(3-Methyl-5-phenyl-1,2-oxazol-4-yl)cyclopentadecanol

  • Molecular FormulaC25H37NO2
  • Average mass383.567 Da
  • Monoisotopic mass383.282440 Da
  • ChemSpider ID3873053

More details:

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

1-(3-Methyl-5-phenyl-1,2-oxazol-4-yl)cyclopentadecanol [ACD/IUPAC Name]
1-(3-Methyl-5-phenyl-1,2-oxazol-4-yl)cyclopentadecanol [German] [ACD/IUPAC Name]
1-(3-Méthyl-5-phényl-1,2-oxazol-4-yl)cyclopentadécanol [French] [ACD/IUPAC Name]
Cyclopentadecanol, 1-(3-methyl-5-phenyl-4-isoxazolyl)- [ACD/Index Name]
1-(3-methyl-5-phenyl-1,2-oxazol-4-yl)cyclopentadecan-1-ol
1-(3-methyl-5-phenyl-4-isoxazolyl)cyclopentadecanol
445458-61-7 [RN]
ODLUIBBXUAVXTH-UHFFFAOYSA-N

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

AM-970/41069555 [DBID]
ZINC04656178 [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: 550.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.3±3.0 kJ/mol
    Flash Point: 286.4±26.8 °C
    Index of Refraction: 1.512
    Molar Refractivity: 114.9±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 8.69
    ACD/LogD (pH 5.5): 7.36
    ACD/BCF (pH 5.5): 232720.50
    ACD/KOC (pH 5.5): 241632.50
    ACD/LogD (pH 7.4): 7.36
    ACD/BCF (pH 7.4): 232720.50
    ACD/KOC (pH 7.4): 241632.50
    Polar Surface Area: 46 Å2
    Polarizability: 45.6±0.5 10-24cm3
    Surface Tension: 36.8±3.0 dyne/cm
    Molar Volume: 383.3±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) =  8.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.57  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-012  (Modified Grain method)
    Subcooled liquid VP: 2.06E-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):  0.0003413
       log Kow used: 8.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.21851 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.51E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.372E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.26  (KowWin est)
  Log Kaw used:  -6.734  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5638
   Biowin2 (Non-Linear Model)     :   0.1437
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0866  (months      )
   Biowin4 (Primary Survey Model) :   3.0772  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0027
   Biowin6 (MITI Non-Linear Model):   0.0193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8091
 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):  2.75E-008 Pa (2.06E-010 mm Hg)
  Log Koa (Koawin est  ): 14.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  109 
       Octanol/air (Koa) model:  242 
   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 =  38.4510 E-12 cm3/molecule-sec
      Half-Life =     0.278 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.338 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    :  2.465E+006
      Log Koc:  6.392 

 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 = 3.083 (BCF = 1212)
       log Kow used: 8.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.51E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.543E+005  hours   (1.059E+004 days)
    Half-Life from Model Lake : 2.774E+006  hours   (1.156E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              94.02  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0463          6.68         1000       
   Water     1.34            1.44e+003    1000       
   Soil      32.9            2.88e+003    1000       
   Sediment  65.7            1.3e+004     0          
     Persistence Time: 5e+003 hr

    Click to predict properties on the Chemicalize site


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