4-{(1E)-1-[(2R,3R)-2-(4-Acetoxyphenyl)-3-methyl-2-oxiranyl]-1-propen-1-yl}phenyl acetate

Molecular FormulaC₂₂H₂₂O₅
Average mass366.407 Da
Monoisotopic mass366.146729 Da
ChemSpider ID4944025

- Double-bond stereo
- 2 of 2 defined stereocentres

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Names and Synonyms

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

4-{(1E)-1-[(2R,3R)-2-(4-Acetoxyphenyl)-3-methyl-2-oxiranyl]-1-propen-1-yl}phenyl acetate [ACD/IUPAC Name]

4-{(1E)-1-[(2R,3R)-2-(4-Acetoxyphenyl)-3-methyl-2-oxiranyl]-1-propen-1-yl}phenyl-acetat [German] [ACD/IUPAC Name]

Acétate de 4-{(1E)-1-[(2R,3R)-2-(4-acétoxyphényl)-3-méthyl-2-oxiranyl]-1-propén-1-yl}phényle [French] [ACD/IUPAC Name]

Phenol, 4-[(1E)-1-[(2R,3R)-2-[4-(acetyloxy)phenyl]-3-methyloxiranyl]-1-propen-1-yl]-, acetate [ACD/Index Name]

2,3-Ebaph

2,3-Epoxy-3,4-bis(4'-acetoxyphenyl)-4-hexene

82699-01-2 [RN]

Phenol, 4-(1-(2-(4-(acetyloxy)phenyl)-3-methyloxiranyl)-1-propenyl)-, acetate, (2α(E),3β)-

Predicted - ACD/Labs
Predicted - EPISuite
Predicted - ChemAxon

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

Density:	1.2±0.1 g/cm³
Boiling Point:	504.3±50.0 °C at 760 mmHg
Vapour Pressure:	0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization:	77.4±3.0 kJ/mol
Flash Point:	219.8±30.2 °C
Index of Refraction:	1.571
Molar Refractivity:	101.3±0.3 cm³
#H bond acceptors:	5
#H bond donors:	0
#Freely Rotating Bonds:	7
#Rule of 5 Violations:	0

ACD/LogP:	3.57
ACD/LogD (pH 5.5):	3.84
ACD/BCF (pH 5.5):	488.40
ACD/KOC (pH 5.5):	2925.68
ACD/LogD (pH 7.4):	3.84
ACD/BCF (pH 7.4):	488.40
ACD/KOC (pH 7.4):	2925.68
Polar Surface Area:	65 Å²
Polarizability:	40.2±0.5 10^-24cm³
Surface Tension:	45.8±3.0 dyne/cm
Molar Volume:	308.5±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  429.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  139.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.07E-007  (Modified Grain method)
    Subcooled liquid VP: 1.54E-006 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):  1.314
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8724 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Epoxides
       Esters
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.926E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.333
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3902
   Biowin2 (Non-Linear Model)     :   0.6925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4491  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6138  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4646
   Biowin6 (MITI Non-Linear Model):   0.1267
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5275
 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):  0.000205 Pa (1.54E-006 mm Hg)
  Log Koa (Koawin est  ): 12.333
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0146 
       Octanol/air (Koa) model:  0.528 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.345 
       Mackay model           :  0.539 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  93.1619 E-12 cm3/molecule-sec
      Half-Life =     0.115 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.378 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.442 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3805
      Log Koc:  3.580 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.918E+000  L/mol-sec
  Kb Half-Life at pH 8:       2.749  days   
  Kb Half-Life at pH 7:      27.494  days   

  Total Ka (acid-catalyzed) at 25 deg C :  6.345E+007  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  1.487E+007  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:       0.109  seconds  [cis-isomer]
  Ka Half-Life at pH 7:       0.466  seconds  [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.522 (BCF = 332.9)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.516E+006  hours   (2.715E+005 days)
    Half-Life from Model Lake : 7.108E+007  hours   (2.962E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.0019          1.16         1000       
   Water     10.9            900          1000       
   Soil      85.2            1.8e+003     1000       
   Sediment  3.92            8.1e+003     0          
     Persistence Time: 1.86e+003 hr

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4-{(1E)-1-[(2R,3R)-2-(4-Acetoxyphenyl)-3-methyl-2-oxiranyl]-1-propen-1-yl}phenyl acetate

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