ChemSpider 2D Image | 1-methoxyethylbenzene | C9H12O

1-methoxyethylbenzene

  • Molecular FormulaC9H12O
  • Average mass136.191 Da
  • Monoisotopic mass136.088821 Da
  • ChemSpider ID18757

More details:

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

(1-Methoxyethyl)benzene [ACD/IUPAC Name]
(1-Méthoxyéthyl)benzène [French] [ACD/IUPAC Name]
(1-Methoxyethyl)benzol [German] [ACD/IUPAC Name]
1-methoxyethylbenzene
4013-34-7 [RN]
Benzene, (1-methoxyethyl)- [ACD/Index Name]
Ether, methyl α-methylbenzyl
Methyl 1-phenylethyl ether
Methyl phenylethyl ether
Phenylethyl methyl ether
More...

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

NSC37489 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 160.4±9.0 °C at 760 mmHg
Vapour Pressure: 3.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 38.1±3.0 kJ/mol
Flash Point: 44.0±6.4 °C
Index of Refraction: 1.490
Molar Refractivity: 42.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.31
ACD/LogD (pH 5.5): 2.43
ACD/BCF (pH 5.5): 41.15
ACD/KOC (pH 5.5): 497.97
ACD/LogD (pH 7.4): 2.43
ACD/BCF (pH 7.4): 41.15
ACD/KOC (pH 7.4): 497.97
Polar Surface Area: 9 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 30.2±3.0 dyne/cm
Molar Volume: 145.9±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) =  2.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  179.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -28.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1165
       log Kow used: 2.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1852 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.24E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.554E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.19  (KowWin est)
  Log Kaw used:  -2.423  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.613
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4634
   Biowin2 (Non-Linear Model)     :   0.3646
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9115  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6464  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3406
   Biowin6 (MITI Non-Linear Model):   0.3518
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1938
 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):  122 Pa (0.914 mm Hg)
  Log Koa (Koawin est  ): 4.613
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-008 
       Octanol/air (Koa) model:  1.01E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.89E-007 
       Mackay model           :  1.97E-006 
       Octanol/air (Koa) model:  8.06E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.4568 E-12 cm3/molecule-sec
      Half-Life =     0.613 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.43E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  85.92
      Log Koc:  1.934 

 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 = 0.988 (BCF = 9.731)
       log Kow used: 2.19 (estimated)

 Volatilization from Water:
    Henry LC:  9.24E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      8.586  hours
    Half-Life from Model Lake :      191.5  hours   (7.98 days)

 Removal In Wastewater Treatment:
    Total removal:               6.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.28  percent
    Total to Air:                4.53  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.22            14.7         1000       
   Water     28.4            360          1000       
   Soil      69.3            720          1000       
   Sediment  0.126           3.24e+003    0          
     Persistence Time: 361 hr

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