ChemSpider 2D Image | Corey lactone 4-phenylbenzoate | C21H20O5

Corey lactone 4-phenylbenzoate

  • Molecular FormulaC21H20O5
  • Average mass352.380 Da
  • Monoisotopic mass352.131073 Da
  • ChemSpider ID2006444
  • defined stereocentres - 4 of 4 defined stereocentres


More details:






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

(-)-Corey lactone
(-)-Corey lactone 4-phenylbenzoate alcohol
(−)-Corey lactone, 4-phenylbenzoate alcohol
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]fur-5-ylbiphenyl-4-carboxylat
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl 4-biphenylcarboxylate [ACD/IUPAC Name]
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl biphenyl-4-carboxylate
(3aR,4S,5R,6aS)-4-(Hydroxymethyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yl-4-biphenylcarboxylat [German] [ACD/IUPAC Name]
[1,1'-Biphenyl]-4-carboxylic acid, (3aR,4S,5R,6aS)-hexahydro-4-(hydroxymethyl)-2-oxo-2H-cyclopenta[b]furan-5-yl ester [ACD/Index Name]
39265-57-1 [RN]
4-Biphénylcarboxylate de (3aR,4S,5R,6aS)-4-(hydroxyméthyl)-2-oxohexahydro-2H-cyclopenta[b]furan-5-yle [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

249262_ALDRICH [DBID]
TimTec1_004986 [DBID]
ZINC04261895 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 584.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.9±3.0 kJ/mol
Flash Point: 210.6±22.2 °C
Index of Refraction: 1.629
Molar Refractivity: 94.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.33
ACD/LogD (pH 5.5): 3.00
ACD/BCF (pH 5.5): 111.43
ACD/KOC (pH 5.5): 1015.89
ACD/LogD (pH 7.4): 3.00
ACD/BCF (pH 7.4): 111.43
ACD/KOC (pH 7.4): 1015.89
Polar Surface Area: 73 Å2
Polarizability: 37.3±0.5 10-24cm3
Surface Tension: 59.7±5.0 dyne/cm
Molar Volume: 265.2±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) =  2.20

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  213.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.72E-013  (Modified Grain method)
    Subcooled liquid VP: 2.76E-011 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):  253.9
       log Kow used: 2.20 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.582 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.86E-013  atm-m3/mole
   Group Method:   1.73E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.967E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.20  (KowWin est)
  Log Kaw used:  -11.119  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2150
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8828  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9316  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7250
   Biowin6 (MITI Non-Linear Model):   0.4292
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6156
 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):  3.68E-009 Pa (2.76E-011 mm Hg)
  Log Koa (Koawin est  ): 13.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  815 
       Octanol/air (Koa) model:  5.12 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4865 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.265 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    :  1636
      Log Koc:  3.214 

 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 = 0.348 (BCF = 2.227)
       log Kow used: 2.20 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.353E+011  hours   (2.647E+010 days)
    Half-Life from Model Lake : 6.931E+012  hours   (2.888E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.48  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.38  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       0.00146         12.5         1000       
   Water     20.8            360          1000       
   Soil      79.1            720          1000       
   Sediment  0.0934          3.24e+003    0          
     Persistence Time: 729 hr




                    

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