ChemSpider 2D Image | 2102 | C11H14O3

2102

  • Molecular FormulaC11H14O3
  • Average mass194.227 Da
  • Monoisotopic mass194.094299 Da
  • ChemSpider ID55343

More details:






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

2102
231-433-5 [EINECS]
4-Methoxybenzyl propionate [ACD/IUPAC Name]
4-methoxybenzylpropionat [ACD/IUPAC Name]
4-Methoxybenzylpropionat [German] [ACD/IUPAC Name]
7549-33-9 [RN]
Anisyl propionate
Benzenemethanol, 4-methoxy-, propanoate [ACD/Index Name]
DA4934015
Propionate de 4-méthoxybenzyle [French] [ACD/IUPAC Name]
More...

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

IBJ5CR95MK [DBID]
AI3-06113 [DBID]
FEMA No. 2102 [DBID]
NSC 46113 [DBID]
NSC46113 [DBID]
UNII:IBJ5CR95MK [DBID]
UNII-IBJ5CR95MK [DBID]
W210218_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1448 (estimated with error: 89) NIST Spectra mainlib_118268, replib_131783
      2175 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 200 C; Start time: 10 min; CAS no: 7549339; Active phase: DB-Wax; Carrier gas: N2; Data type: Kovats RI; Authors: Umano, K.; Shoji, A.; Hagi, Y.; Shibamoto, T., Volatile constituents of peel of quince fruit, Cydonia oblonga Miller, J. Agric. Food Chem., 34(4), 1986, 593-596.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1482 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 7549339; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      2205 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 7549339; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 269.1±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 107.3±15.0 °C
Index of Refraction: 1.497
Molar Refractivity: 53.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.20
ACD/BCF (pH 5.5): 27.88
ACD/KOC (pH 5.5): 376.82
ACD/LogD (pH 7.4): 2.20
ACD/BCF (pH 7.4): 27.88
ACD/KOC (pH 7.4): 376.82
Polar Surface Area: 36 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 35.1±3.0 dyne/cm
Molar Volume: 182.7±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.95  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00645  (Modified Grain method)
    Subcooled liquid VP: 0.0096 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: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  148.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.11E-006  atm-m3/mole
   Group Method:   1.73E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.492E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -4.343  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.993
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9612
   Biowin2 (Non-Linear Model)     :   0.9986
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8520  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8736  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7007
   Biowin6 (MITI Non-Linear Model):   0.8193
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6637
 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):  1.28 Pa (0.0096 mm Hg)
  Log Koa (Koawin est  ): 6.993
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.34E-006 
       Octanol/air (Koa) model:  2.42E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.46E-005 
       Mackay model           :  0.000187 
       Octanol/air (Koa) model:  0.000193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.9795 E-12 cm3/molecule-sec
      Half-Life =     0.369 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.429 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000136 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  183.9
      Log Koc:  2.265 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.416E-001  L/mol-sec
  Kb Half-Life at pH 8:      23.485  days   
  Kb Half-Life at pH 7:     234.845  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.343 (BCF = 22.02)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.73E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      473.1  hours   (19.71 days)
    Half-Life from Model Lake :       5278  hours   (219.9 days)

 Removal In Wastewater Treatment:
    Total removal:               3.70  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.49  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.827           8.86         1000       
   Water     26.4            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.236           3.24e+003    0          
     Persistence Time: 454 hr




                    

Click to predict properties on the Chemicalize site