ChemSpider 2D Image | Methyl 2-chlorobenzo[d]oxazole-5-carboxylate | C9H6ClNO3

Methyl 2-chlorobenzo[d]oxazole-5-carboxylate

  • Molecular FormulaC9H6ClNO3
  • Average mass211.602 Da
  • Monoisotopic mass211.003616 Da
  • ChemSpider ID8950184

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

2-Chloro-1,3-benzoxazole-5-carboxylate de méthyle [French] [ACD/IUPAC Name]
54120-92-2 [RN]
5-Benzoxazolecarboxylic acid, 2-chloro-, methyl ester [ACD/Index Name]
Methyl 2-chloro-1,3-benzoxazole-5-carboxylate [ACD/IUPAC Name]
Methyl 2-chlorobenzo[d]oxazole-5-carboxylate
Methyl-2-chlor-1,3-benzoxazol-5-carboxylat [German] [ACD/IUPAC Name]
[54120-92-2] [RN]
2-chlorobenzoxazole-5-carboxylic acid methyl ester
METHYL 2-CHLOROBENZO[D]OXAZOLE-5-CARBOXYLATE(WX130419)
Methyl2-chlorobenzo[d]oxazole-5-carboxylate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [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: 287.8±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.7±3.0 kJ/mol
    Flash Point: 127.9±19.8 °C
    Index of Refraction: 1.601
    Molar Refractivity: 51.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 2.34
    ACD/BCF (pH 5.5): 35.04
    ACD/KOC (pH 5.5): 443.85
    ACD/LogD (pH 7.4): 2.34
    ACD/BCF (pH 7.4): 35.04
    ACD/KOC (pH 7.4): 443.85
    Polar Surface Area: 52 Å2
    Polarizability: 20.3±0.5 10-24cm3
    Surface Tension: 51.3±3.0 dyne/cm
    Molar Volume: 149.4±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  306.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  92.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0003  (Modified Grain method)
    Subcooled liquid VP: 0.00136 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):  505.6
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  444.67 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.28E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.652E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -6.873  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.073
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6386
   Biowin2 (Non-Linear Model)     :   0.8877
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6652  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6061  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4576
   Biowin6 (MITI Non-Linear Model):   0.2736
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2398
 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):  0.181 Pa (0.00136 mm Hg)
  Log Koa (Koawin est  ): 9.073
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E-005 
       Octanol/air (Koa) model:  0.00029 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000597 
       Mackay model           :  0.00132 
       Octanol/air (Koa) model:  0.0227 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3049 E-12 cm3/molecule-sec
      Half-Life =     8.197 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.363 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000959 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  756
      Log Koc:  2.879 

 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 = 0.993 (BCF = 9.831)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  3.28E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.597E+005  hours   (1.082E+004 days)
    Half-Life from Model Lake : 2.833E+006  hours   (1.18E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.0291          197          1000       
   Water     19.8            900          1000       
   Soil      80.1            1.8e+003     1000       
   Sediment  0.0992          8.1e+003     0          
     Persistence Time: 1.51e+003 hr

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