ChemSpider 2D Image | (2S)-Methyl benzoin | C15H14O2

(2S)-Methyl benzoin

  • Molecular FormulaC15H14O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID5305417

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-Methyl benzoin
(2S)-2-Methoxy-1,2-diphenylethanon [German] [ACD/IUPAC Name]
(2S)-2-Methoxy-1,2-diphenylethanone [ACD/IUPAC Name]
(2S)-2-Méthoxy-1,2-diphényléthanone [French] [ACD/IUPAC Name]
Ethanone, 2-methoxy-1,2-diphenyl-, (2S)- [ACD/Index Name]
Methyl benzoin
(S)-2-Methoxy-1,2-diphenylethanone
222-538-7 [EINECS]
3524-62-7 [RN]
82572-27-8 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC00155149 [DBID]
ZINC00155150 [DBID]

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

No predicted properties have been calculated for this compound.

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  332.66  (Adapted Stein & Brown method)
    Melting Pt (deg C):  88.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000202  (Modified Grain method)
    MP  (exp database):  49.5 deg C
    Subcooled liquid VP: 0.000339 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):  214.8
       log Kow used: 2.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  389.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.56E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.800E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (KowWin est)
  Log Kaw used:  -5.572  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5555
   Biowin2 (Non-Linear Model)     :   0.3802
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7120  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4991  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2310
   Biowin6 (MITI Non-Linear Model):   0.1422
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3775
 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):  0.0452 Pa (0.000339 mm Hg)
  Log Koa (Koawin est  ): 8.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.64E-005 
       Octanol/air (Koa) model:  3.18E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00239 
       Mackay model           :  0.00528 
       Octanol/air (Koa) model:  0.00254 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.1085 E-12 cm3/molecule-sec
      Half-Life =     0.664 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.968 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00384 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  345.4
      Log Koc:  2.538 

 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 = 0.418 (BCF = 2.616)
       log Kow used: 2.54 (estimated)

 Volatilization from Water:
    Henry LC:  6.56E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.343E+004  hours   (559.5 days)
    Half-Life from Model Lake : 1.466E+005  hours   (6108 days)

 Removal In Wastewater Treatment:
    Total removal:               3.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.11  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       0.294           15.9         1000       
   Water     18.9            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  0.166           8.1e+003     0          
     Persistence Time: 1.25e+003 hr

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