Found 1 result

Search term: QVKQFCMMIVRMCV (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole | C13H19NO

3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole

  • Molecular FormulaC13H19NO
  • Average mass205.296 Da
  • Monoisotopic mass205.146667 Da
  • ChemSpider ID2284066

More details:

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

254-340-1 [EINECS]
39190-06-2 [RN]
3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,2-oxazol [German] [ACD/IUPAC Name]
3-Methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)-1,2-oxazole [ACD/IUPAC Name]
3-Méthyl-5-(2,6,6-triméthyl-1-cyclohexén-1-yl)-1,2-oxazole [French] [ACD/IUPAC Name]
3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)isoxazole
3-Methyl-5-(2,6,6-trimethylcyclohex-1-en-1-yl)-1,2-oxazole
Isoxazole, 3-methyl-5-(2,6,6-trimethyl-1-cyclohexen-1-yl)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 295.1±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.3±3.0 kJ/mol
Flash Point: 72.6±9.1 °C
Index of Refraction: 1.491
Molar Refractivity: 61.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.29
ACD/LogD (pH 5.5): 3.88
ACD/BCF (pH 5.5): 524.24
ACD/KOC (pH 5.5): 3077.83
ACD/LogD (pH 7.4): 3.88
ACD/BCF (pH 7.4): 524.24
ACD/KOC (pH 7.4): 3077.83
Polar Surface Area: 26 Å2
Polarizability: 24.2±0.5 10-24cm3
Surface Tension: 31.8±3.0 dyne/cm
Molar Volume: 210.6±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  75.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00246  (Modified Grain method)
    Subcooled liquid VP: 0.00735 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):  2.624
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.508 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.532E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -2.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.071
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5205
   Biowin2 (Non-Linear Model)     :   0.2587
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4585  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2791
   Biowin6 (MITI Non-Linear Model):   0.1410
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5641
 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):  0.98 Pa (0.00735 mm Hg)
  Log Koa (Koawin est  ): 7.071
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.06E-006 
       Octanol/air (Koa) model:  2.89E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000111 
       Mackay model           :  0.000245 
       Octanol/air (Koa) model:  0.000231 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 136.9162 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.937 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   163.799988 E-17 cm3/molecule-sec
      Half-Life =     0.007 Days (at 7E11 mol/cm3)
      Half-Life =     10.075 Min
   Fraction sorbed to airborne particulates (phi): 0.000178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.099E+004
      Log Koc:  4.041 

 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 = 3.082 (BCF = 1208)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  0.000169 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      6.426  hours
    Half-Life from Model Lake :      190.2  hours   (7.927 days)

 Removal In Wastewater Treatment:
    Total removal:              75.41  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    73.09  percent
    Total to Air:                1.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.00828         0.154        1000       
   Water     9.54            900          1000       
   Soil      72.5            1.8e+003     1000       
   Sediment  17.9            8.1e+003     0          
     Persistence Time: 1.19e+003 hr

Click to predict properties on the Chemicalize site


Advertisement