Found 125 results

Search term: MF = 'C_{4}H_{6}ClNO_{2}'
ChemSpider 2D Image | (R)-5-(Chloromethyl)oxazolidin-2-one | C4H6ClNO2

(R)-5-(Chloromethyl)oxazolidin-2-one

  • Molecular FormulaC4H6ClNO2
  • Average mass135.549 Da
  • Monoisotopic mass135.008713 Da
  • ChemSpider ID5414414

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(5R)-5-(Chlormethyl)-1,3-oxazolidin-2-on [German] [ACD/IUPAC Name]
(5R)-5-(Chloromethyl)-1,3-oxazolidin-2-one [ACD/IUPAC Name]
(5R)-5-(Chlorométhyl)-1,3-oxazolidin-2-one [French] [ACD/IUPAC Name]
(R)-5-(Chloromethyl)oxazolidin-2-one
169048-79-7 [RN]
2-Oxazolidinone, 5-(chloromethyl)-, (5R)- [ACD/Index Name]
(R)-5-Chloromethyl-2-Oxazolidinone
22625-57-6 [RN]
MFCD19217261

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

ZINC03861056 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 382.8±11.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.1±3.0 kJ/mol
    Flash Point: 185.3±19.3 °C
    Index of Refraction: 1.456
    Molar Refractivity: 28.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.20
    ACD/LogD (pH 5.5): 0.57
    ACD/BCF (pH 5.5): 1.61
    ACD/KOC (pH 5.5): 48.96
    ACD/LogD (pH 7.4): 0.57
    ACD/BCF (pH 7.4): 1.61
    ACD/KOC (pH 7.4): 48.96
    Polar Surface Area: 38 Å2
    Polarizability: 11.3±0.5 10-24cm3
    Surface Tension: 33.1±3.0 dyne/cm
    Molar Volume: 104.7±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) =  0.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  270.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  50.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00542  (Modified Grain method)
    Subcooled liquid VP: 0.0093 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):  3.174e+004
       log Kow used: 0.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56567 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.79E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.046E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.51  (KowWin est)
  Log Kaw used:  -6.136  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.646
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6512
   Biowin2 (Non-Linear Model)     :   0.5598
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6797  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7452  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3481
   Biowin6 (MITI Non-Linear Model):   0.2552
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7669
 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):  1.24 Pa (0.0093 mm Hg)
  Log Koa (Koawin est  ): 6.646
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.42E-006 
       Octanol/air (Koa) model:  1.09E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.74E-005 
       Mackay model           :  0.000194 
       Octanol/air (Koa) model:  8.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2898 E-12 cm3/molecule-sec
      Half-Life =     0.947 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.369 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00014 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  32.26
      Log Koc:  1.509 

 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: 0.51 (estimated)

 Volatilization from Water:
    Henry LC:  1.79E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.808E+004  hours   (1587 days)
    Half-Life from Model Lake : 4.155E+005  hours   (1.731E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  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       0.215           22.7         1000       
   Water     45.5            900          1000       
   Soil      54.2            1.8e+003     1000       
   Sediment  0.0902          8.1e+003     0          
     Persistence Time: 908 hr

    Click to predict properties on the Chemicalize site


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