ChemSpider 2D Image | Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate | C11H11NO3

Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate

  • Molecular FormulaC11H11NO3
  • Average mass205.210 Da
  • Monoisotopic mass205.073898 Da
  • ChemSpider ID2844868

More details:

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

2-Phényl-4,5-dihydro-1,3-oxazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
4-Oxazolecarboxylic acid, 4,5-dihydro-2-phenyl-, methyl ester [ACD/Index Name]
Methyl 2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate [ACD/IUPAC Name]
Methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-carboxylat [German] [ACD/IUPAC Name]
2-Phenyl-4,5-dihydro-oxazole-4-carboxylic acid methyl ester
2-Phenyloxazoline-4-carboxylic acid methyl ester
55044-06-9 [RN]
CHEMBL110118
METHYL (S)-(+)-4 5-DIHYDRO-2-PHENYL-4-
Methyl (S)-(+)-4,5-dihydro-2-phenyl-4-oxazolecarboxylate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 334.9±17.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 161.7±15.4 °C
Index of Refraction: 1.569
Molar Refractivity: 54.6±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.86
ACD/LogD (pH 5.5): 1.89
ACD/BCF (pH 5.5): 16.13
ACD/KOC (pH 5.5): 254.60
ACD/LogD (pH 7.4): 1.89
ACD/BCF (pH 7.4): 16.15
ACD/KOC (pH 7.4): 254.92
Polar Surface Area: 48 Å2
Polarizability: 21.7±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 166.8±7.0 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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  304.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000388  (Modified Grain method)
    Subcooled liquid VP: 0.00152 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):  591.8
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  912.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.60E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.770E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -5.406  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.566
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9521
   Biowin2 (Non-Linear Model)     :   0.9975
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9079  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7855  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5190
   Biowin6 (MITI Non-Linear Model):   0.4439
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5888
 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):  0.203 Pa (0.00152 mm Hg)
  Log Koa (Koawin est  ): 7.566
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.48E-005 
       Octanol/air (Koa) model:  9.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000534 
       Mackay model           :  0.00118 
       Octanol/air (Koa) model:  0.000722 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.3455 E-12 cm3/molecule-sec
      Half-Life =     1.034 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.407 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000859 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  86.4
      Log Koc:  1.937 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.628E-002  L/mol-sec
  Kb Half-Life at pH 8:     173.333  days   
  Kb Half-Life at pH 7:       4.746  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.961 (BCF = 9.139)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  9.6E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       8738  hours   (364.1 days)
    Half-Life from Model Lake : 9.545E+004  hours   (3977 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.942           24.8         1000       
   Water     25.2            360          1000       
   Soil      73.8            720          1000       
   Sediment  0.107           3.24e+003    0          
     Persistence Time: 554 hr

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