ChemSpider 2D Image | 2-Tridecyl-4,4(5H)-oxazoledimethanol | C18H35NO3

2-Tridecyl-4,4(5H)-oxazoledimethanol

  • Molecular FormulaC18H35NO3
  • Average mass313.475 Da
  • Monoisotopic mass313.261688 Da
  • ChemSpider ID4957244

More details:

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

(2-Tridecyl-4,5-dihydro-1,3-oxazol-4,4-diyl)dimethanol [German] [ACD/IUPAC Name]
(2-Tridecyl-4,5-dihydro-1,3-oxazole-4,4-diyl)dimethanol [ACD/IUPAC Name]
(2-Tridécyl-4,5-dihydro-1,3-oxazole-4,4-diyl)diméthanol [French] [ACD/IUPAC Name]
265-215-6 [EINECS]
2-Tridecyl-4,4(5H)-oxazoledimethanol
4,4(5H)-Oxazoledimethanol, 2-tridecyl- [ACD/Index Name]
64750-16-9 [RN]
[4-(HYDROXYMETHYL)-2-TRIDECYL-5H-1,3-OXAZOL-4-YL]METHANOL
2-tridecyl-2-oxazoline-4,4-dimethanol

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

Density: 1.0±0.1 g/cm3
Boiling Point: 435.6±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±6.0 kJ/mol
Flash Point: 217.3±19.0 °C
Index of Refraction: 1.500
Molar Refractivity: 89.4±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 0
ACD/LogP: 4.38
ACD/LogD (pH 5.5): 5.06
ACD/BCF (pH 5.5): 4081.46
ACD/KOC (pH 5.5): 13156.42
ACD/LogD (pH 7.4): 5.09
ACD/BCF (pH 7.4): 4319.14
ACD/KOC (pH 7.4): 13922.56
Polar Surface Area: 62 Å2
Polarizability: 35.5±0.5 10-24cm3
Surface Tension: 37.4±7.0 dyne/cm
Molar Volume: 304.1±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) =  5.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  430.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.08E-010  (Modified Grain method)
    Subcooled liquid VP: 9.1E-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):  0.1349
       log Kow used: 5.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.6494 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.35E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.417E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.71  (KowWin est)
  Log Kaw used:  -7.017  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.727
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8403
   Biowin2 (Non-Linear Model)     :   0.7137
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9126  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7700  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8814
   Biowin6 (MITI Non-Linear Model):   0.8958
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6139
 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):  1.21E-006 Pa (9.1E-009 mm Hg)
  Log Koa (Koawin est  ): 12.727
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.47 
       Octanol/air (Koa) model:  1.31 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.2742 E-12 cm3/molecule-sec
      Half-Life =     0.331 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.977 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  110.1
      Log Koc:  2.042 

 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 = 2.700 (BCF = 501.2)
       log Kow used: 5.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.35E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.411E+005  hours   (1.838E+004 days)
    Half-Life from Model Lake : 4.812E+006  hours   (2.005E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              90.42  percent
    Total biodegradation:        0.76  percent
    Total sludge adsorption:    89.66  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       0.266           7.95         1000       
   Water     9.3             360          1000       
   Soil      47.3            720          1000       
   Sediment  43.1            3.24e+003    0          
     Persistence Time: 920 hr

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