ChemSpider 2D Image | 4-Ethyl-4,5-dihydro-2-tridecyl-4-oxazolemethanol | C19H37NO2

4-Ethyl-4,5-dihydro-2-tridecyl-4-oxazolemethanol

  • Molecular FormulaC19H37NO2
  • Average mass311.503 Da
  • Monoisotopic mass311.282440 Da
  • ChemSpider ID14662242

More details:

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

(4-Ethyl-2-tridecyl-4,5-dihydro-1,3-oxazol-4-yl)methanol [ACD/IUPAC Name]
(4-Ethyl-2-tridecyl-4,5-dihydro-1,3-oxazol-4-yl)methanol [German] [ACD/IUPAC Name]
(4-Éthyl-2-tridécyl-4,5-dihydro-1,3-oxazol-4-yl)méthanol [French] [ACD/IUPAC Name]
299-034-9 [EINECS]
4-Ethyl-4,5-dihydro-2-tridecyl-4-oxazolemethanol
4-Oxazolemethanol, 4-ethyl-4,5-dihydro-2-tridecyl- [ACD/Index Name]
93841-64-6 [RN]
(4-Ethyl-2-tridecyl-4,5-dihydrooxazol-4-yl)methanol
(4-ETHYL-2-TRIDECYL-5H-1,3-OXAZOL-4-YL)METHANOL
4-ethyl-2-tridecyl-2-oxazoline-4-methanol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 408.2±18.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±6.0 kJ/mol
Flash Point: 200.7±21.2 °C
Index of Refraction: 1.489
Molar Refractivity: 93.0±0.5 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 1
ACD/LogP: 5.85
ACD/LogD (pH 5.5): 6.36
ACD/BCF (pH 5.5): 37490.66
ACD/KOC (pH 5.5): 60272.33
ACD/LogD (pH 7.4): 6.48
ACD/BCF (pH 7.4): 49766.28
ACD/KOC (pH 7.4): 80007.38
Polar Surface Area: 42 Å2
Polarizability: 36.9±0.5 10-24cm3
Surface Tension: 34.0±7.0 dyne/cm
Molar Volume: 322.1±7.0 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) =  7.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.13E-008  (Modified Grain method)
    Subcooled liquid VP: 2.04E-007 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):  0.006582
       log Kow used: 7.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.03147 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.52E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.037E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.26  (KowWin est)
  Log Kaw used:  -5.458  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6825
   Biowin2 (Non-Linear Model)     :   0.4560
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7570  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6434  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7265
   Biowin6 (MITI Non-Linear Model):   0.7728
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4016
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.72E-005 Pa (2.04E-007 mm Hg)
  Log Koa (Koawin est  ): 12.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.11 
       Octanol/air (Koa) model:  1.28 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.799 
       Mackay model           :  0.898 
       Octanol/air (Koa) model:  0.99 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.4294 E-12 cm3/molecule-sec
      Half-Life =     0.363 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.361 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.849 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3641
      Log Koc:  3.561 

 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 = 2.949 (BCF = 888.4)
       log Kow used: 7.26 (estimated)

 Volatilization from Water:
    Henry LC:  8.52E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.213E+004  hours   (505.4 days)
    Half-Life from Model Lake : 1.325E+005  hours   (5520 days)

 Removal In Wastewater Treatment:
    Total removal:              93.93  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.15  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       0.212           8.72         1000       
   Water     3.79            360          1000       
   Soil      32.3            720          1000       
   Sediment  63.7            3.24e+003    0          
     Persistence Time: 1.32e+003 hr

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