ChemSpider 2D Image | Methyl 2-chlorooxazole-4-carboxylate | C5H4ClNO3

Methyl 2-chlorooxazole-4-carboxylate

  • Molecular FormulaC5H4ClNO3
  • Average mass161.543 Da
  • Monoisotopic mass160.987976 Da
  • ChemSpider ID17490832

More details:

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

2-Chloro-1,3-oxazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
4-Oxazolecarboxylic acid, 2-chloro-, methyl ester [ACD/Index Name]
934236-35-8 [RN]
Methyl 2-chloro-1,3-oxazole-4-carboxylate [ACD/IUPAC Name]
Methyl 2-chlorooxazole-4-carboxylate
Methyl-2-chlor-1,3-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
[934236-35-8] [RN]
2-Chloro-4-(methoxycarbonyl)-1,3-oxazole
934236-41-6 [RN]
ACMC-209rln
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD09265505 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 240.1±32.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.7±3.0 kJ/mol
    Flash Point: 99.0±25.1 °C
    Index of Refraction: 1.490
    Molar Refractivity: 33.3±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 1.16
    ACD/LogD (pH 5.5): 1.09
    ACD/BCF (pH 5.5): 3.93
    ACD/KOC (pH 5.5): 92.78
    ACD/LogD (pH 7.4): 1.09
    ACD/BCF (pH 7.4): 3.93
    ACD/KOC (pH 7.4): 92.78
    Polar Surface Area: 52 Å2
    Polarizability: 13.2±0.5 10-24cm3
    Surface Tension: 43.5±3.0 dyne/cm
    Molar Volume: 115.3±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) =  0.69

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  202.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.314  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.719e+004
       log Kow used: 0.69 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19162 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.36E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.883E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.69  (KowWin est)
  Log Kaw used:  -5.862  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.552
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6624
   Biowin2 (Non-Linear Model)     :   0.9415
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7758  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6783  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5901
   Biowin6 (MITI Non-Linear Model):   0.5569
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4307
 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):  38.4 Pa (0.288 mm Hg)
  Log Koa (Koawin est  ): 6.552
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.81E-008 
       Octanol/air (Koa) model:  8.75E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.82E-006 
       Mackay model           :  6.25E-006 
       Octanol/air (Koa) model:  7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.8053 E-12 cm3/molecule-sec
      Half-Life =    13.283 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.54E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  68.08
      Log Koc:  1.833 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.69 (estimated)

 Volatilization from Water:
    Henry LC:  3.36E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.215E+004  hours   (922.9 days)
    Half-Life from Model Lake : 2.417E+005  hours   (1.007E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.713           319          1000       
   Water     37.3            360          1000       
   Soil      61.9            720          1000       
   Sediment  0.0714          3.24e+003    0          
     Persistence Time: 564 hr

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