ChemSpider 2D Image | Trimethylisoxazole | C6H9NO

Trimethylisoxazole

  • Molecular FormulaC6H9NO
  • Average mass111.142 Da
  • Monoisotopic mass111.068413 Da
  • ChemSpider ID23690

More details:

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

10557-82-1 [RN]
3,4,5-Trimethyl-1,2-oxazol [German] [ACD/IUPAC Name]
3,4,5-Trimethyl-1,2-oxazole [ACD/IUPAC Name]
3,4,5-Triméthyl-1,2-oxazole [French] [ACD/IUPAC Name]
3,4,5-Trimethylisoxazole
3,4,5-TRIMETHYL-ISOXAZOLE
Isoxazole, 3,4,5-trimethyl- [ACD/Index Name]
trimethyl-1,2-oxazole
Trimethylisoxazole
3,4,5-TRIMETHYLOXAZOLE
More...

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

O5ZX92B98S [DBID]
BRN 0107040 [DBID]
UNII:O5ZX92B98S [DBID]
USAF CS-1340 [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: 181.6±9.0 °C at 760 mmHg
Vapour Pressure: 1.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.1±3.0 kJ/mol
Flash Point: 55.5±6.4 °C
Index of Refraction: 1.457
Molar Refractivity: 31.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.64
ACD/BCF (pH 5.5): 10.44
ACD/KOC (pH 5.5): 186.60
ACD/LogD (pH 7.4): 1.64
ACD/BCF (pH 7.4): 10.44
ACD/KOC (pH 7.4): 186.60
Polar Surface Area: 26 Å2
Polarizability: 12.3±0.5 10-24cm3
Surface Tension: 30.4±3.0 dyne/cm
Molar Volume: 114.3±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  142.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  2.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.72  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2801
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4024.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.62E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.986E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -2.507  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.367
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8586
   Biowin2 (Non-Linear Model)     :   0.9594
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7290  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4818  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5059
   Biowin6 (MITI Non-Linear Model):   0.5594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2792
 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):  700 Pa (5.25 mm Hg)
  Log Koa (Koawin est  ): 4.367
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-009 
       Octanol/air (Koa) model:  5.71E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-007 
       Mackay model           :  3.43E-007 
       Octanol/air (Koa) model:  4.57E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   9.5080 E-12 cm3/molecule-sec
      Half-Life =     1.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    13.499 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.49E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  397.2
      Log Koc:  2.599 

 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 = 0.730 (BCF = 5.364)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  7.62E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      9.176  hours
    Half-Life from Model Lake :      188.5  hours   (7.854 days)

 Removal In Wastewater Treatment:
    Total removal:               5.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                3.83  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.91            27           1000       
   Water     33.5            900          1000       
   Soil      63.5            1.8e+003     1000       
   Sediment  0.111           8.1e+003     0          
     Persistence Time: 533 hr

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