ChemSpider 2D Image | 5-(Chloromethyl)-1,2-oxazol-3(2H)-one | C4H4ClNO2

5-(Chloromethyl)-1,2-oxazol-3(2H)-one

  • Molecular FormulaC4H4ClNO2
  • Average mass133.533 Da
  • Monoisotopic mass132.993057 Da
  • ChemSpider ID4316600

More details:

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

3(2H)-Isoxazolone, 5-(chloromethyl)- [ACD/Index Name]
5-(Chlormethyl)-1,2-oxazol-3(2H)-on [German] [ACD/IUPAC Name]
5-(Chloromethyl)-1,2-oxazol-3(2H)-one [ACD/IUPAC Name]
5-(Chlorométhyl)-1,2-oxazol-3(2H)-one [French] [ACD/IUPAC Name]
2682-41-9 [RN]
3-hydroxy-5-isoxazolylmethyl chloride
3-hydroxy-5-isoxazolylmethylchloride
5-(chloromethyl)-1,2-oxazol-3-one
5-(chloromethyl)-3-isoxazolol
5-(chloromethyl)isoxazol-3-ol
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC03131391 [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:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.496
    Molar Refractivity: 28.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.62
    ACD/LogD (pH 5.5): 0.41
    ACD/BCF (pH 5.5): 1.20
    ACD/KOC (pH 5.5): 39.64
    ACD/LogD (pH 7.4): 0.41
    ACD/BCF (pH 7.4): 1.20
    ACD/KOC (pH 7.4): 39.63
    Polar Surface Area: 38 Å2
    Polarizability: 11.1±0.5 10-24cm3
    Surface Tension: 37.2±3.0 dyne/cm
    Molar Volume: 96.0±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) =  0.01

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  301.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.51  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000395  (Modified Grain method)
    Subcooled liquid VP: 0.00177 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):  8.678e+004
       log Kow used: 0.01 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.9008e+005 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.50E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.997E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.01  (KowWin est)
  Log Kaw used:  -6.648  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.658
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5726
   Biowin2 (Non-Linear Model)     :   0.3229
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7309  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5545  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3716
   Biowin6 (MITI Non-Linear Model):   0.1809
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7739
 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):  0.236 Pa (0.00177 mm Hg)
  Log Koa (Koawin est  ): 6.658
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-005 
       Octanol/air (Koa) model:  1.12E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000459 
       Mackay model           :  0.00102 
       Octanol/air (Koa) model:  8.93E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9703 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.430 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.157500 E-17 cm3/molecule-sec
      Half-Life =     7.276 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.000737 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.23
      Log Koc:  1.847 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.01 (estimated)

 Volatilization from Water:
    Henry LC:  5.5E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.23E+005  hours   (5125 days)
    Half-Life from Model Lake : 1.342E+006  hours   (5.592E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.069           8.43         1000       
   Water     46.6            900          1000       
   Soil      53.2            1.8e+003     1000       
   Sediment  0.0903          8.1e+003     0          
     Persistence Time: 915 hr

    Click to predict properties on the Chemicalize site


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