ChemSpider 2D Image | Methyl 5-cyclopropyl-1,2-oxazole-3-carboxylate | C8H9NO3

Methyl 5-cyclopropyl-1,2-oxazole-3-carboxylate

  • Molecular FormulaC8H9NO3
  • Average mass167.162 Da
  • Monoisotopic mass167.058243 Da
  • ChemSpider ID5484072

More details:






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

3-Isoxazolecarboxylic acid, 5-cyclopropyl-, methyl ester [ACD/Index Name]
5-Cyclopropyl-1,2-oxazole-3-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-cyclopropyl-1,2-oxazole-3-carboxylate [ACD/IUPAC Name]
Methyl-5-cyclopropyl-1,2-oxazol-3-carboxylat [German] [ACD/IUPAC Name]
(4-Hexylphenyl)boronic acid [ACD/IUPAC Name]
[887360-91-0]
4-Hexylphenylboronic acid
5-cyclopropyl-3-isoxazolecarboxylic acid methyl ester
5-cyclopropyl-isoxazole-3-carboxylic acid methyl ester
84406-63-3, 14544-45-7
More...

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

ZINC04235112 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 287.2±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.6±3.0 kJ/mol
Flash Point: 127.5±24.0 °C
Index of Refraction: 1.528
Molar Refractivity: 40.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 1.36
ACD/BCF (pH 5.5): 6.36
ACD/KOC (pH 5.5): 130.77
ACD/LogD (pH 7.4): 1.36
ACD/BCF (pH 7.4): 6.36
ACD/KOC (pH 7.4): 130.77
Polar Surface Area: 52 Å2
Polarizability: 16.0±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 131.3±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) =  1.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  232.51  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0443  (Modified Grain method)
    Subcooled liquid VP: 0.0649 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):  4095
       log Kow used: 1.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13771 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.13E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.380E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.39  (KowWin est)
  Log Kaw used:  -4.893  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8968
   Biowin2 (Non-Linear Model)     :   0.9950
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8951  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7670  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5969
   Biowin6 (MITI Non-Linear Model):   0.7352
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5115
 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):  8.65 Pa (0.0649 mm Hg)
  Log Koa (Koawin est  ): 6.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.47E-007 
       Octanol/air (Koa) model:  4.71E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  3.77E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1079 E-12 cm3/molecule-sec
      Half-Life =     2.094 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.128 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  253.1
      Log Koc:  2.403 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.998E-002  L/mol-sec
  Kb Half-Life at pH 8:     200.670  days   
  Kb Half-Life at pH 7:       5.494  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.373 (BCF = 2.36)
       log Kow used: 1.39 (estimated)

 Volatilization from Water:
    Henry LC:  3.13E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2420  hours   (100.8 days)
    Half-Life from Model Lake : 2.651E+004  hours   (1104 days)

 Removal In Wastewater Treatment:
    Total removal:               1.96  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.42            50.3         1000       
   Water     36              360          1000       
   Soil      61.5            720          1000       
   Sediment  0.0812          3.24e+003    0          
     Persistence Time: 450 hr




                    

Click to predict properties on the Chemicalize site






Advertisement