ChemSpider 2D Image | 5-Phenyloxazole-2-propionic acid | C12H11NO3

5-Phenyloxazole-2-propionic acid

  • Molecular FormulaC12H11NO3
  • Average mass217.221 Da
  • Monoisotopic mass217.073898 Da
  • ChemSpider ID2702707

More details:

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

23485-68-9 [RN]
2-Oxazolepropanoic acid, 5-phenyl- [ACD/Index Name]
3-(5-PHENYL-1,3-OXAZOL-2-YL)PROPANOIC ACID [ACD/IUPAC Name]
3-(5-Phenyl-1,3-oxazol-2-yl)propansäure [German] [ACD/IUPAC Name]
5-Phenyloxazole-2-propionic acid
Acide 3-(5-phényl-1,3-oxazol-2-yl)propanoïque [French] [ACD/IUPAC Name]
MFCD00713291 [MDL number]
[23485-68-9] [RN]
2-Oxazolepropanoicacid, 5-phenyl-
2-Oxazolepropanoicacid,5-phenyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

658545_ALDRICH [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 413.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 203.6±24.0 °C
Index of Refraction: 1.566
Molar Refractivity: 57.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.74
ACD/LogD (pH 5.5): 0.67
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 14.65
ACD/LogD (pH 7.4): -1.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 63 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 174.7±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  375.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  140.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.21E-006  (Modified Grain method)
    Subcooled liquid VP: 3.22E-005 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):  1016
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  893.5 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 :   5.89E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.217E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -9.618  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.888
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8996
   Biowin2 (Non-Linear Model)     :   0.9500
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0309  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8563  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2901
   Biowin6 (MITI Non-Linear Model):   0.1701
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5727
 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):  0.00429 Pa (3.22E-005 mm Hg)
  Log Koa (Koawin est  ): 11.888
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000699 
       Octanol/air (Koa) model:  0.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0246 
       Mackay model           :  0.0529 
       Octanol/air (Koa) model:  0.938 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.1780 E-12 cm3/molecule-sec
      Half-Life =     0.425 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.098 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0388 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  989
      Log Koc:  2.995 

 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: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  5.89E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.465E+008  hours   (6.104E+006 days)
    Half-Life from Model Lake : 1.598E+009  hours   (6.659E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       0.000112        10.2         1000       
   Water     20.2            360          1000       
   Soil      79.7            720          1000       
   Sediment  0.0997          3.24e+003    0          
     Persistence Time: 736 hr

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