ChemSpider 2D Image | MFCD00185743 | C7H10ClNO3

MFCD00185743

  • Molecular FormulaC7H10ClNO3
  • Average mass191.612 Da
  • Monoisotopic mass191.034927 Da
  • ChemSpider ID4397101

More details:

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

3-Chloro-5-méthyl-4,5-dihydro-1,2-oxazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
4-Isoxazolecarboxylic acid, 3-chloro-4,5-dihydro-5-methyl-, ethyl ester [ACD/Index Name]
ETHYL 3-CHLORO-5-METHYL-2-ISOXAZOLINE-4-CARBOXYLATE
Ethyl 3-chloro-5-methyl-4,5-dihydro-1,2-oxazole-4-carboxylate [ACD/IUPAC Name]
Ethyl-3-chlor-5-methyl-4,5-dihydro-1,2-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
MFCD00185743
201138-38-7 [RN]
4-Isoxazolecarboxylic acid, 3-chloro-4,5-dihydro-5-methyl-, ethyl ester (9CI)
4-Isoxazolecarboxylicacid,3-chloro-4,5-dihydro-5-methyl-,ethylester(9CI)
ethyl 3-chloro-5-methyl-4,5-dihydroisoxazole-4-carboxylate

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

Density: 1.4±0.1 g/cm3
Boiling Point: 227.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 91.4±30.1 °C
Index of Refraction: 1.532
Molar Refractivity: 43.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.18
ACD/LogD (pH 5.5): 1.55
ACD/BCF (pH 5.5): 8.88
ACD/KOC (pH 5.5): 166.12
ACD/LogD (pH 7.4): 1.55
ACD/BCF (pH 7.4): 8.88
ACD/KOC (pH 7.4): 166.12
Polar Surface Area: 48 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 38.8±7.0 dyne/cm
Molar Volume: 139.2±7.0 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) =  1.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  239.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0298  (Modified Grain method)
    Subcooled liquid VP: 0.0463 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):  5507
       log Kow used: 1.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  256.23 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.364E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.10  (KowWin est)
  Log Kaw used:  -4.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.399
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7191
   Biowin2 (Non-Linear Model)     :   0.9251
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7428  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6996  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5620
   Biowin6 (MITI Non-Linear Model):   0.2710
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9390
 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):  6.17 Pa (0.0463 mm Hg)
  Log Koa (Koawin est  ): 5.399
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.86E-007 
       Octanol/air (Koa) model:  6.15E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.76E-005 
       Mackay model           :  3.89E-005 
       Octanol/air (Koa) model:  4.92E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.5773 E-12 cm3/molecule-sec
      Half-Life =     4.150 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    49.801 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.82E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  211.9
      Log Koc:  2.326 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.187E-007  L/mol-sec
  Kb Half-Life at pH 8: 1.850E+005  years  
  Kb Half-Life at pH 7: 1.850E+006  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.150 (BCF = 1.412)
       log Kow used: 1.10 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      660.3  hours   (27.51 days)
    Half-Life from Model Lake :       7320  hours   (305 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.91            99.6         1000       
   Water     46.1            900          1000       
   Soil      50.9            1.8e+003     1000       
   Sediment  0.0996          8.1e+003     0          
     Persistence Time: 664 hr

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