ChemSpider 2D Image | 2-$l^{1}-oxidanylethoxybenzene | C8H9O2

2-λ1-oxidanylethoxybenzene

  • Molecular FormulaC8H9O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID14669866

More details:






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

Density:
Boiling Point: 240.9±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 50.5±3.0 kJ/mol
Flash Point: 105.3±14.1 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 5.72
ACD/KOC (pH 5.5): 121.20
ACD/LogD (pH 7.4): 1.30
ACD/BCF (pH 7.4): 5.72
ACD/KOC (pH 7.4): 121.20
Polar Surface Area: 9 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.10
    Log Kow (Exper. database match) =  1.16
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  243.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  22.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00449  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  14 deg C
    BP  (exp database):  245 deg C
    VP  (exp database):  7.00E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  2.818e+004
       log Kow used: 1.16 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  2.67e+004 mg/L (20 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18918 mg/L
    Wat Sol (Exper. database match) =  26700.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-008  atm-m3/mole
   Group Method:   6.74E-008  atm-m3/mole
   Exper Database: 4.72E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.897E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.16  (exp database)
  Log Kaw used:  -5.715  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  6.875
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1005
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0177  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8599  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7974
   Biowin6 (MITI Non-Linear Model):   0.9108
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9399
 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):  0.933 Pa (0.007 mm Hg)
  Log Koa (Koawin est  ): 6.875
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.21E-006 
       Octanol/air (Koa) model:  1.84E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000116 
       Mackay model           :  0.000257 
       Octanol/air (Koa) model:  0.000147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.6727 E-12 cm3/molecule-sec
      Half-Life =     0.327 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.928 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000187 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.12
      Log Koc:  1.083 

 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 = -0.457 (BCF = 0.3493)
       log Kow used: 1.16 (expkow database)

 Volatilization from Water:
    Henry LC:  4.72E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.458E+004  hours   (607.6 days)
    Half-Life from Model Lake : 1.592E+005  hours   (6632 days)

 Removal In Wastewater Treatment:
    Total removal:               1.91  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.501           7.86         1000       
   Water     37.8            360          1000       
   Soil      61.6            720          1000       
   Sediment  0.0787          3.24e+003    0          
     Persistence Time: 456 hr




                    

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