ChemSpider 2D Image | 2101 | C9H10O3

2101

  • Molecular FormulaC9H10O3
  • Average mass166.174 Da
  • Monoisotopic mass166.062988 Da
  • ChemSpider ID55013

More details:






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

122-91-8 [RN]
204-582-9 [EINECS]
2101
4-Methoxybenzyl formate [ACD/IUPAC Name]
4-Methoxybenzylformiat [German] [ACD/IUPAC Name]
Anisyl formate
Benzenemethanol, 4-methoxy-, formate [ACD/Index Name]
Formiate de 4-méthoxybenzyle [French] [ACD/IUPAC Name]
MFCD00021045
(4-methoxy)benzyl formate
More...

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

7N0ADO5BXI [DBID]
AI3-02941 [DBID]
FEMA No. 2101 [DBID]
NSC 5949 [DBID]
NSC5949 [DBID]
UNII:7N0ADO5BXI [DBID]
UNII-7N0ADO5BXI [DBID]
W210102_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless to pale yellow liquid with a sweet, floral, herbaceous-green odour Food and Agriculture Organization of the United Nations 4-Methoxybenzyl formate
  • Gas Chromatography
    • Retention Index (Kovats):

      1346 (estimated with error: 89) NIST Spectra mainlib_70007
    • Retention Index (Normal Alkane):

      1307 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 122918; 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
      1300 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 220 C; CAS no: 122918; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Werkhoff, P.; Guntert, M., Identification of some ester compounds in bourbon vanilla beans, Lebensm. Wiss. Technol., 30(4), 1997, 429-431.) NIST Spectra nist ri
      1332 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 35 0C ^ 4 0C/min -> 180 0C ^ 17 0C/min -> 280 0C (10 min); CAS no: 122918; Active phase: DB-5; Carrier gas: Hydrogen; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Santos, H.S.; Santiago, G.M.P.; de Oliveira, J.P.P.; Arriaga, A.M.C.; Marques, D.D.; Lemos, T.L.G., Chemical composition and larvicidal activity against Aedes aegypti of essential oils from Croton zehntneri, Natural Product Communications, 2(12), 2007, 1233-1236.) NIST Spectra nist ri
      1327 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; CAS no: 122918; Active phase: DB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Rapior, S.; Breheret, S.; Talou T.; Pelissier, Y.; Bessiere, J.-M., The anise-like odor of Clitocybe odora, Lentinellus cochleatus and Agaricus essettei, Mycologia, 94(3), 2002, 373-376.) 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: 254.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.2±3.0 kJ/mol
Flash Point: 100.6±15.0 °C
Index of Refraction: 1.504
Molar Refractivity: 44.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.46
ACD/LogD (pH 5.5): 1.59
ACD/BCF (pH 5.5): 9.57
ACD/KOC (pH 5.5): 175.29
ACD/LogD (pH 7.4): 1.59
ACD/BCF (pH 7.4): 9.57
ACD/KOC (pH 7.4): 175.29
Polar Surface Area: 36 Å2
Polarizability: 17.6±0.5 10-24cm3
Surface Tension: 36.7±3.0 dyne/cm
Molar Volume: 149.9±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) =  1.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  236.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  31.22  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0462  (Modified Grain method)
    Subcooled liquid VP: 0.0525 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):  2679
       log Kow used: 1.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  915.92 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-006  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.771E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.61  (KowWin est)
  Log Kaw used:  -4.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9745
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9140  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9141  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7343
   Biowin6 (MITI Non-Linear Model):   0.8668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7173
 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):  7 Pa (0.0525 mm Hg)
  Log Koa (Koawin est  ): 5.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.29E-007 
       Octanol/air (Koa) model:  2.13E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.55E-005 
       Mackay model           :  3.43E-005 
       Octanol/air (Koa) model:  1.7E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.5227 E-12 cm3/molecule-sec
      Half-Life =     0.375 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.500 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.49E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.56
      Log Koc:  1.789 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  4.965E+001  L/mol-sec
  Kb Half-Life at pH 8:       3.878  hours  
  Kb Half-Life at pH 7:       1.616  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.543 (BCF = 3.493)
       log Kow used: 1.61 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      355.7  hours   (14.82 days)
    Half-Life from Model Lake :       3988  hours   (166.2 days)

 Removal In Wastewater Treatment:
    Total removal:               2.13  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.03            9            1000       
   Water     36.8            360          1000       
   Soil      62.1            720          1000       
   Sediment  0.0932          3.24e+003    0          
     Persistence Time: 389 hr




                    

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