ChemSpider 2D Image | p-(methoxymethyl)anisole | C9H12O2


  • Molecular FormulaC9H12O2
  • Average mass152.190 Da
  • Monoisotopic mass152.083725 Da
  • ChemSpider ID66337

More details:

Featured data source

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

1-Methoxy-4-(methoxymethyl)benzene [ACD/IUPAC Name]
1-Méthoxy-4-(méthoxyméthyl)benzène [French] [ACD/IUPAC Name]
1-Methoxy-4-(methoxymethyl)benzol [German] [ACD/IUPAC Name]
216-161-7 [EINECS]
4-methoxybenzyl methyl ether
Benzene, 1-methoxy-4- (methoxymethyl)-
Benzene, 1-methoxy-4-(methoxymethyl)- [ACD/Index Name]

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

NSC 37490 [DBID]
NSC37490 [DBID]
NSC5294 [DBID]
ZINC01589906 [DBID]
  • Gas Chromatography
    • Retention Index (Kovats):

      1158 (estimated with error: 68) NIST Spectra mainlib_365129
    • Retention Index (Linear):

      1248 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 40 C; End T: 270 C; End time: 14 min; Start time: 1 min; CAS no: 1515817; Active phase: DB-5; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Baloga, D.W.; Reineccius, G.A.; Miller, J.W., Characterization of ham flavor using an atomic emission detector, J. Agric. Food Chem., 38, 1990, 2021-2026.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 203.8±15.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.2±3.0 kJ/mol
Flash Point: 69.3±19.9 °C
Index of Refraction: 1.491
Molar Refractivity: 44.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.87
ACD/LogD (pH 5.5): 1.91
ACD/BCF (pH 5.5): 16.68
ACD/KOC (pH 5.5): 260.87
ACD/LogD (pH 7.4): 1.91
ACD/BCF (pH 7.4): 16.68
ACD/KOC (pH 7.4): 260.87
Polar Surface Area: 18 Å2
Polarizability: 17.5±0.5 10-24cm3
Surface Tension: 31.0±3.0 dyne/cm
Molar Volume: 152.6±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) =  1.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  212.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  5.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.196  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1930
       log Kow used: 1.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2001.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.12E-006  atm-m3/mole
   Group Method:   5.23E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.034E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.86  (KowWin est)
  Log Kaw used:  -3.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.634
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4596
   Biowin2 (Non-Linear Model)     :   0.4174
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7961  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6955  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4341
   Biowin6 (MITI Non-Linear Model):   0.4359
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2086
 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):  24.1 Pa (0.181 mm Hg)
  Log Koa (Koawin est  ): 5.634
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  1.06E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.49E-006 
       Mackay model           :  9.94E-006 
       Octanol/air (Koa) model:  8.45E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.5553 E-12 cm3/molecule-sec
      Half-Life =     0.319 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.825 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.22E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.99
      Log Koc:  1.568 

 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 = 0.729 (BCF = 5.357)
       log Kow used: 1.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.23E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      139.4  hours   (5.807 days)
    Half-Life from Model Lake :       1624  hours   (67.66 days)

 Removal In Wastewater Treatment:
    Total removal:               2.42  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.04  percent
    Total to Air:                0.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.882           7.65         1000       
   Water     33.6            360          1000       
   Soil      65.5            720          1000       
   Sediment  0.103           3.24e+003    0          
     Persistence Time: 400 hr


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