ChemSpider 2D Image | 3,5-Dimethyl-4-Isoxazolecarbaldehyde | C6H7NO2

3,5-Dimethyl-4-Isoxazolecarbaldehyde

  • Molecular FormulaC6H7NO2
  • Average mass125.125 Da
  • Monoisotopic mass125.047676 Da
  • ChemSpider ID255455

More details:






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

3,5-Dimethyl-1,2-oxazol-4-carbaldehyd [German] [ACD/IUPAC Name]
3,5-Dimethyl-1,2-oxazole-4-carbaldehyde [ACD/IUPAC Name]
3,5-Diméthyl-1,2-oxazole-4-carbaldéhyde [French] [ACD/IUPAC Name]
3,5-Dimethyl-4-Isoxazolecarbaldehyde
4-Isoxazolecarboxaldehyde, 3,5-dimethyl- [ACD/Index Name]
[54593-26-9]
1532-97-4 [RN]
2510-36-3 [RN]
3,5-Dimethyl-4-formalisoxazole
3,5-Dimethyl-4-formylisoxazole
More...

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

MFCD02681977 [DBID]
CCRIS 4693 [DBID]
NSC151753 [DBID]
ZINC00158502 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 235.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.3±3.0 kJ/mol
Flash Point: 96.4±25.9 °C
Index of Refraction: 1.515
Molar Refractivity: 33.0±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.42
ACD/LogD (pH 5.5): 0.64
ACD/BCF (pH 5.5): 1.82
ACD/KOC (pH 5.5): 53.38
ACD/LogD (pH 7.4): 0.64
ACD/BCF (pH 7.4): 1.82
ACD/KOC (pH 7.4): 53.38
Polar Surface Area: 43 Å2
Polarizability: 13.1±0.5 10-24cm3
Surface Tension: 40.0±3.0 dyne/cm
Molar Volume: 109.7±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) =  1.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  196.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  26.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.385  (Modified Grain method)
    Subcooled liquid VP: 0.399 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):  1.276e+004
       log Kow used: 1.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42822 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.968E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.03  (KowWin est)
  Log Kaw used:  -5.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.183
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0819
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7953  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7268  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8342
   Biowin6 (MITI Non-Linear Model):   0.9065
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2151
 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):  53.2 Pa (0.399 mm Hg)
  Log Koa (Koawin est  ): 6.183
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.64E-008 
       Octanol/air (Koa) model:  3.74E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.04E-006 
       Mackay model           :  4.51E-006 
       Octanol/air (Koa) model:  2.99E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2500 E-12 cm3/molecule-sec
      Half-Life =     0.407 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.890 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.27E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  48.42
      Log Koc:  1.685 

 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 = 0.090 (BCF = 1.231)
       log Kow used: 1.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3809  hours   (158.7 days)
    Half-Life from Model Lake : 4.165E+004  hours   (1735 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.926           9.78         1000       
   Water     41.4            360          1000       
   Soil      57.6            720          1000       
   Sediment  0.0834          3.24e+003    0          
     Persistence Time: 398 hr




                    

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