ChemSpider 2D Image | N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID | C12H12BClN2O4

N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID

  • Molecular FormulaC12H12BClN2O4
  • Average mass294.499 Da
  • Monoisotopic mass294.057861 Da
  • ChemSpider ID2713

More details:






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

[({[3-(2-Chlorophenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)methyl]boronic acid [ACD/IUPAC Name]
[({[3-(2-Chlorphenyl)-5-methyl-1,2-oxazol-4-yl]carbonyl}amino)methyl]borsäure [German] [ACD/IUPAC Name]
Acide [({[3-(2-chlorophényl)-5-méthyl-1,2-oxazol-4-yl]carbonyl}amino)méthyl]boronique [French] [ACD/IUPAC Name]
Boronic acid, B-[[[[3-(2-chlorophenyl)-5-methyl-4-isoxazolyl]carbonyl]amino]methyl]- [ACD/Index Name]
N-[5-METHYL-3-O-TOLYL-ISOXAZOLE-4-CARBOXYLIC ACID AMIDE] BORONIC ACID
BORONIC ACID,[[[[3-(2-CHLOROPHENYL)-5-METHYL-4-ISOXAZOLYL]CARBONYL]AMINO]METHYL]-

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

CHEMBL324688 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.571
Molar Refractivity: 71.1±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.94
ACD/LogD (pH 5.5): 1.34
ACD/BCF (pH 5.5): 6.18
ACD/KOC (pH 5.5): 128.10
ACD/LogD (pH 7.4): 1.34
ACD/BCF (pH 7.4): 6.14
ACD/KOC (pH 7.4): 127.44
Polar Surface Area: 96 Å2
Polarizability: 28.2±0.5 10-24cm3
Surface Tension: 53.8±3.0 dyne/cm
Molar Volume: 216.3±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) =  2.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  546.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.08E-014  (Modified Grain method)
    Subcooled liquid VP: 1.94E-012 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):  246.4
       log Kow used: 2.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.8319e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   Incomplete
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.698E-017 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Can Not Estimate (can not calculate HenryLC)

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6897
   Biowin2 (Non-Linear Model)     :   0.5199
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2127  (months      )
   Biowin4 (Primary Survey Model) :   3.3944  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0925
   Biowin6 (MITI Non-Linear Model):   0.0164
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8616
 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):  2.59E-010 Pa (1.94E-012 mm Hg)
  Log Koa (): not available
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E+004 
       Octanol/air (Koa) model:  not available
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  not available

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.7491 E-12 cm3/molecule-sec
      Half-Life =     0.492 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.901 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.25E+004
      Log Koc:  4.352 

 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 = 0.859 (BCF = 7.234)
       log Kow used: 2.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.7E-017 atm-m3/mole  (calculated from VP/WS)
    Half-Life from Model River: 5.916E+013  hours   (2.465E+012 days)
    Half-Life from Model Lake : 6.453E+014  hours   (2.689E+013 days)

 Removal In Wastewater Treatment:
    Total removal:               2.27  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.18  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       8.53e-005       11.8         1000       
   Water     22.5            1.44e+003    1000       
   Soil      77.4            2.88e+003    1000       
   Sediment  0.0922          1.3e+004     0          
     Persistence Time: 1.92e+003 hr




                    

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