ChemSpider 2D Image | 5-phenylisoxazole-3-carboxylic acid | C10H7NO3

5-phenylisoxazole-3-carboxylic acid

  • Molecular FormulaC10H7NO3
  • Average mass189.167 Da
  • Monoisotopic mass189.042587 Da
  • ChemSpider ID133897

More details:

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

14441-90-8 [RN]
3-Isoxazolecarboxylic acid, 5-phenyl- [ACD/Index Name]
5-Phenyl-1,2-oxazol-3-carbonsäure [German] [ACD/IUPAC Name]
5-Phenyl-1,2-oxazole-3-carboxylic acid [ACD/IUPAC Name]
5-phenylisoxazole-3-carboxylic acid
5-Phenyl-isoxazole-3-carboxylic acid
Acide 5-phényl-1,2-oxazole-3-carboxylique [French] [ACD/IUPAC Name]
[14441-90-8] [RN]
3-Isoxazolecarboxylicacid, 5-phenyl-
4'-(Methylsulfonyl)acetophenone
More...

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

MFCD00464221 [DBID]
645087_ALDRICH [DBID]
AIDS343235 [DBID]
AIDS-343235 [DBID]
BAS 03395092 [DBID]
MLS000124058 [DBID]
SMR000124594 [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: 434.7±33.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 72.8±3.0 kJ/mol
Flash Point: 216.7±25.4 °C
Index of Refraction: 1.587
Molar Refractivity: 48.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.30
ACD/LogD (pH 7.4): -0.77
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 55.4±3.0 dyne/cm
Molar Volume: 143.3±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  352.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.17E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000115 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):  1280
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  693.58 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.275E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -8.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.306
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9624
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8910  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5756
   Biowin6 (MITI Non-Linear Model):   0.5573
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7473
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.0153 Pa (0.000115 mm Hg)
  Log Koa (Koawin est  ): 10.306
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000196 
       Octanol/air (Koa) model:  0.00497 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00702 
       Mackay model           :  0.0154 
       Octanol/air (Koa) model:  0.284 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.2202 E-12 cm3/molecule-sec
      Half-Life =     1.301 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.614 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  296.8
      Log Koc:  2.472 

 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: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  8.76E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.193E+006  hours   (3.83E+005 days)
    Half-Life from Model Lake : 1.003E+008  hours   (4.178E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.14  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  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       0.00174         31.2         1000       
   Water     24.4            360          1000       
   Soil      75.5            720          1000       
   Sediment  0.075           3.24e+003    0          
     Persistence Time: 693 hr

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