ChemSpider 2D Image | Methyl (2S,3R)-3-(4-methoxyphenyl)-2-oxiranecarboxylate | C11H12O4

Methyl (2S,3R)-3-(4-methoxyphenyl)-2-oxiranecarboxylate

  • Molecular FormulaC11H12O4
  • Average mass208.211 Da
  • Monoisotopic mass208.073563 Da
  • ChemSpider ID628215
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S,3R)-3-(4-Méthoxyphényl)-2-oxiranecarboxylate de méthyle [French] [ACD/IUPAC Name]
2-Oxiranecarboxylic acid, 3-(4-methoxyphenyl)-, methyl ester, (2S,3R)- [ACD/Index Name]
Methyl (2S,3R)-3-(4-methoxyphenyl)-2-oxiranecarboxylate [ACD/IUPAC Name]
Methyl-(2S,3R)-3-(4-methoxyphenyl)-2-oxirancarboxylat [German] [ACD/IUPAC Name]
(2S,3R)-methyl 3-(4-methoxyphenyl)oxirane-2-carboxylate
137173-40-1 [RN]
42245-42-1 [RN]
methyl (2S,3R)-3-(4-methoxyphenyl)oxiranecarboxylate
Methyl 3-(4-methoxyphenyl)oxirane-2-carboxylate
Methyl trans-3-(4-methoxyphenyl)glycidate
More...

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

297984_ALDRICH [DBID]
ZINC00120415 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 297.7±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.8±3.0 kJ/mol
Flash Point: 129.2±27.4 °C
Index of Refraction: 1.534
Molar Refractivity: 52.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.27
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.77
ACD/KOC (pH 5.5): 122.09
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.77
ACD/KOC (pH 7.4): 122.09
Polar Surface Area: 48 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 42.7±3.0 dyne/cm
Molar Volume: 170.1±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0014  (Modified Grain method)
    Subcooled liquid VP: 0.00368 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):  594
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3112.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.457E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -6.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.543
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6071
   Biowin2 (Non-Linear Model)     :   0.9503
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8125  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8437  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6695
   Biowin6 (MITI Non-Linear Model):   0.6961
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4604
 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):  0.491 Pa (0.00368 mm Hg)
  Log Koa (Koawin est  ): 8.543
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.11E-006 
       Octanol/air (Koa) model:  8.57E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000221 
       Mackay model           :  0.000489 
       Octanol/air (Koa) model:  0.00681 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.3059 E-12 cm3/molecule-sec
      Half-Life =     0.392 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.701 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000355 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  18.46
      Log Koc:  1.266 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.440E-005  L/mol-sec
  Kb Half-Life at pH 8:     638.399  years  
  Kb Half-Life at pH 7:    6383.988  years  

  Total Ka (acid-catalyzed) at 25 deg C :  1.211E-004  L/mol-sec [cis-isomer]
  Total Ka (acid-catalyzed) at 25 deg C :  2.838E-005  L/mol-sec [trans-isomer]
  Ka Half-Life at pH 7:    1814.227  years    [cis-isomer]
  Ka Half-Life at pH 7:    7739.119  years    [trans-isomer]
 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.945 (BCF = 8.819)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.728E+004  hours   (3637 days)
    Half-Life from Model Lake : 9.522E+005  hours   (3.968E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.40  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  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       0.151           9.4          1000       
   Water     22.8            360          1000       
   Soil      77              720          1000       
   Sediment  0.0946          3.24e+003    0          
     Persistence Time: 652 hr




                    

Click to predict properties on the Chemicalize site





Feedback Form