ChemSpider 2D Image | Ethyl (5-chloro-1,3-benzoxazol-2-yl)acetate | C11H10ClNO3

Ethyl (5-chloro-1,3-benzoxazol-2-yl)acetate

  • Molecular FormulaC11H10ClNO3
  • Average mass239.655 Da
  • Monoisotopic mass239.034927 Da
  • ChemSpider ID781895

More details:






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

(5-Chloro-1,3-benzoxazol-2-yl)acétate d'éthyle [French] [ACD/IUPAC Name]
(5-Chloro-benzooxazol-2-yl)-acetic acid ethyl ester
2-Benzoxazoleacetic acid, 5-chloro-, ethyl ester [ACD/Index Name]
Ethyl (5-chloro-1,3-benzoxazol-2-yl)acetate [ACD/IUPAC Name]
Ethyl-(5-chlor-1,3-benzoxazol-2-yl)acetat [German] [ACD/IUPAC Name]
(5-Chloro-1,3-benzoxazol-2-yl)acetic acid ethyl ester
(5-Chloro-1,3-benzoxazol-2-yl)acetic acid ethyl ester, 5-Chloro-2-(2-ethoxy-2-oxoethyl)-1,3-benzoxazole
(5-Chloro-1,3-benzoxazol-2-yl)acetic acid ethyl ester; 5-Chloro-2-(2-ethoxy-2-oxoethyl)-1,3-benzoxazole
[138420-09-4]
138420-09-4 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3551/0150537 [DBID]
BAS 06347850 [DBID]
ZINC00470733 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 334.0±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 155.8±22.3 °C
Index of Refraction: 1.578
Molar Refractivity: 60.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.05
ACD/LogD (pH 5.5): 2.83
ACD/BCF (pH 5.5): 83.27
ACD/KOC (pH 5.5): 824.73
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 83.27
ACD/KOC (pH 7.4): 824.73
Polar Surface Area: 52 Å2
Polarizability: 23.8±0.5 10-24cm3
Surface Tension: 48.0±3.0 dyne/cm
Molar Volume: 180.8±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.26  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.7E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000324 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):  82.87
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  111.51 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.788E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -7.138  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.078
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6799
   Biowin2 (Non-Linear Model)     :   0.9044
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5283  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4971  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3678
   Biowin6 (MITI Non-Linear Model):   0.1852
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1440
 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):  0.0432 Pa (0.000324 mm Hg)
  Log Koa (Koawin est  ): 10.078
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.94E-005 
       Octanol/air (Koa) model:  0.00294 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0025 
       Mackay model           :  0.00552 
       Octanol/air (Koa) model:  0.19 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.2860 E-12 cm3/molecule-sec
      Half-Life =     1.468 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.616 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00401 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2519
      Log Koc:  3.401 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.026E-001  L/mol-sec
  Kb Half-Life at pH 8:      39.599  days   
  Kb Half-Life at pH 7:       1.084  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.565 (BCF = 36.76)
       log Kow used: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  1.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.092E+005  hours   (2.122E+004 days)
    Half-Life from Model Lake : 5.555E+006  hours   (2.315E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       0.0136          35.2         1000       
   Water     13.2            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.263           8.1e+003     0          
     Persistence Time: 1.75e+003 hr




                    

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