ChemSpider 2D Image | (3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one | C12H13NO2

(3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one

  • Molecular FormulaC12H13NO2
  • Average mass203.237 Da
  • Monoisotopic mass203.094635 Da
  • ChemSpider ID350279

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,7aS)-3-Phenyltetrahydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-on [German] [ACD/IUPAC Name]
(3R,7aS)-3-Phenyltetrahydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-one [ACD/IUPAC Name]
(3R,7aS)-3-Phényltétrahydro-5H-pyrrolo[1,2-c][1,3]oxazol-5-one [French] [ACD/IUPAC Name]
(3R,7aS)-3-Phenyltetrahydropyrrolo[1,2-c]oxazol-5(3H)-one
103201-79-2 [RN]
3H,5H-Pyrrolo[1,2-c]oxazol-5-one, tetrahydro-3-phenyl-, (3R,7aS)- [ACD/Index Name]
(+)-(3R,7????S)-Tetrahydro-3-phenyl-3H,5H-pyrrolo1,2-coxaole-5-one
(+)-(3R,7aS)-Tetrahydro-3-phenyl-3H,5H-pyrrolo[1,2-c]oxaole-5-one
(+)-(3R,7AS)-TETRAHYDRO-3-PHENYL-3H,5H-PYRROLO1,2-COXAOLE-5-ONE
(+)-(3R,7αS)-Tetrahydro-3-phenyl-3H,5H-pyrrolo[1,2-c]oxaole-5-one
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC699460 [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: 383.2±31.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 63.2±3.0 kJ/mol
    Flash Point: 185.6±24.8 °C
    Index of Refraction: 1.608
    Molar Refractivity: 56.1±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 0.58
    ACD/LogD (pH 5.5): 1.28
    ACD/BCF (pH 5.5): 5.54
    ACD/KOC (pH 5.5): 118.54
    ACD/LogD (pH 7.4): 1.28
    ACD/BCF (pH 7.4): 5.54
    ACD/KOC (pH 7.4): 118.54
    Polar Surface Area: 30 Å2
    Polarizability: 22.3±0.5 10-24cm3
    Surface Tension: 50.6±5.0 dyne/cm
    Molar Volume: 162.3±5.0 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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  115.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.83E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000143 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):  4600
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19262 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.62E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.064E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -7.970  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.100
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6417
   Biowin2 (Non-Linear Model)     :   0.7656
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7092  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7551  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3386
   Biowin6 (MITI Non-Linear Model):   0.2461
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5355
 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):  0.0191 Pa (0.000143 mm Hg)
  Log Koa (Koawin est  ): 9.100
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000157 
       Octanol/air (Koa) model:  0.000309 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00565 
       Mackay model           :  0.0124 
       Octanol/air (Koa) model:  0.0241 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.6077 E-12 cm3/molecule-sec
      Half-Life =     0.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.018 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00904 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  163.3
      Log Koc:  2.213 

 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 = 0.167 (BCF = 1.469)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  2.62E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.186E+006  hours   (1.327E+005 days)
    Half-Life from Model Lake : 3.475E+007  hours   (1.448E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.00329         4.04         1000       
   Water     39.1            900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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