ChemSpider 2D Image | Ethyl 2-chlorooxazole-4-carboxylate | C6H6ClNO3

Ethyl 2-chlorooxazole-4-carboxylate

  • Molecular FormulaC6H6ClNO3
  • Average mass175.570 Da
  • Monoisotopic mass175.003616 Da
  • ChemSpider ID2043873

More details:

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

2-Chloro-1,3-oxazole-4-carboxylate d'éthyle [French] [ACD/IUPAC Name]
460081-18-9 [RN]
4-Oxazolecarboxylic acid, 2-chloro-, ethyl ester [ACD/Index Name]
Ethyl 2-chloro-1,3-oxazole-4-carboxylate [ACD/IUPAC Name]
Ethyl 2-chlorooxazole-4-carboxylate
Ethyl-2-chlor-1,3-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
(4-(4-methylpiperazine-1-carbonyl)phenyl)boronic acid
[4600081-18-9] [RN]
2-Chloro oxazole-4-carboxylic acid ethyl ester
2-chloro-1,3-ixozole-4-carboxylic acid ethyl ester
More...

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

MFCD06660120 [DBID]
CCRIS 4693 [DBID]
ZINC04198748 [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: 254.1±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 107.5±25.1 °C
Index of Refraction: 1.488
Molar Refractivity: 37.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.69
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.77
ACD/KOC (pH 5.5): 151.05
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.77
ACD/KOC (pH 7.4): 151.05
Polar Surface Area: 52 Å2
Polarizability: 15.0±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 131.8±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) =  1.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  222.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.09  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0873  (Modified Grain method)
    Subcooled liquid VP: 0.11 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):  5623
       log Kow used: 1.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6047.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.46E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.587E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.19  (KowWin est)
  Log Kaw used:  -5.739  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.929
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6557
   Biowin2 (Non-Linear Model)     :   0.9295
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7448  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6580  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5978
   Biowin6 (MITI Non-Linear Model):   0.5630
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4567
 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):  14.7 Pa (0.11 mm Hg)
  Log Koa (Koawin est  ): 6.929
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.05E-007 
       Octanol/air (Koa) model:  2.08E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.39E-006 
       Mackay model           :  1.64E-005 
       Octanol/air (Koa) model:  0.000167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.2622 E-12 cm3/molecule-sec
      Half-Life =     4.728 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    56.739 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.19E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  125.6
      Log Koc:  2.099 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.776E-002  L/mol-sec
  Kb Half-Life at pH 8:     212.462  days   
  Kb Half-Life at pH 7:       5.817  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.213 (BCF = 1.632)
       log Kow used: 1.19 (estimated)

 Volatilization from Water:
    Henry LC:  4.46E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.74E+004  hours   (724.8 days)
    Half-Life from Model Lake : 1.899E+005  hours   (7912 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.82  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       0.499           113          1000       
   Water     39.4            900          1000       
   Soil      60              1.8e+003     1000       
   Sediment  0.0873          8.1e+003     0          
     Persistence Time: 991 hr

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