ChemSpider 2D Image | (2R)-1-Methoxy-3-methyl-1-oxo-2-butanyl benzoate | C13H16O4

(2R)-1-Methoxy-3-methyl-1-oxo-2-butanyl benzoate

  • Molecular FormulaC13H16O4
  • Average mass236.264 Da
  • Monoisotopic mass236.104858 Da
  • ChemSpider ID115754

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2R)-1-Methoxy-3-methyl-1-oxo-2-butanyl benzoate [ACD/IUPAC Name]
(2R)-1-Methoxy-3-methyl-1-oxo-2-butanyl-benzoat [German] [ACD/IUPAC Name]
Benzoate de (2R)-1-méthoxy-3-méthyl-1-oxo-2-butanyle [French] [ACD/IUPAC Name]
Butanoic acid, 2-(benzoyloxy)-3-methyl-, methyl ester, (2R)- [ACD/Index Name]
Butanoic acid, 2-(benzoyloxy)-3-methyl-, methyl ester, (R)-
126518-76-1 [RN]
Asarumin B
BUTANOIC ACID 2-(BENZOYLOXY)-3-METHYL-,METHYL ESTER,(R)-
Methyl 2-benzoyloxyisopentanoate

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

Density: 1.1±0.1 g/cm3
Boiling Point: 334.7±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.8±3.0 kJ/mol
Flash Point: 162.9±21.6 °C
Index of Refraction: 1.499
Molar Refractivity: 62.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.91
ACD/BCF (pH 5.5): 96.75
ACD/KOC (pH 5.5): 918.17
ACD/LogD (pH 7.4): 2.91
ACD/BCF (pH 7.4): 96.75
ACD/KOC (pH 7.4): 918.17
Polar Surface Area: 53 Å2
Polarizability: 24.9±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 214.1±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) =  2.70

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -18.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00566  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  140.5
       log Kow used: 2.70 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  455.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.252E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.70  (KowWin est)
  Log Kaw used:  -4.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.952
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1115
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9795  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9697  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6377
   Biowin6 (MITI Non-Linear Model):   0.7420
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3504
 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):  0.793 Pa (0.00595 mm Hg)
  Log Koa (Koawin est  ): 6.952
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78E-006 
       Octanol/air (Koa) model:  2.2E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000137 
       Mackay model           :  0.000302 
       Octanol/air (Koa) model:  0.000176 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.8994 E-12 cm3/molecule-sec
      Half-Life =     1.813 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    21.757 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000219 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195
      Log Koc:  2.290 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  9.110E-004  L/mol-sec
  Kb Half-Life at pH 8:      24.109  years  
  Kb Half-Life at pH 7:     241.087  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.375 (BCF = 23.73)
       log Kow used: 2.70 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      658.5  hours   (27.44 days)
    Half-Life from Model Lake :       7312  hours   (304.7 days)

 Removal In Wastewater Treatment:
    Total removal:               3.89  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.70  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.47            43.5         1000       
   Water     25.2            360          1000       
   Soil      72              720          1000       
   Sediment  0.246           3.24e+003    0          
     Persistence Time: 482 hr

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