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ChemSpider 2D Image | (2-methoxyphenyl)methanone | C8H7O2

(2-methoxyphenyl)methanone

  • Molecular FormulaC8H7O2
  • Average mass Da
  • Monoisotopic mass Da
  • ChemSpider ID11206046

More details:






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

Density:
Boiling Point: 231.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.8±3.0 kJ/mol
Flash Point: 100.7±13.4 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.72
ACD/LogD (pH 5.5): 1.71
ACD/BCF (pH 5.5): 11.77
ACD/KOC (pH 5.5): 203.32
ACD/LogD (pH 7.4): 1.71
ACD/BCF (pH 7.4): 11.77
ACD/KOC (pH 7.4): 203.32
Polar Surface Area: 26 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) =  1.79
    Log Kow (Exper. database match) =  1.72
       Exper. Ref:  Bazaco,JF & Coca,CM (1989)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  221.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0286  (Modified Grain method)
    MP  (exp database):  37.5 deg C
    BP  (exp database):  243.5 deg C
    Subcooled liquid VP: 0.0371 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):  2951
       log Kow used: 1.72 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3096.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.94E-007  atm-m3/mole
   Group Method:   2.28E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.736E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (exp database)
  Log Kaw used:  -4.489  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.209
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0993
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8625  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9251  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9470
   Biowin6 (MITI Non-Linear Model):   0.9594
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6754
 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):  4.95 Pa (0.0371 mm Hg)
  Log Koa (Koawin est  ): 6.209
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.06E-007 
       Octanol/air (Koa) model:  3.97E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.19E-005 
       Mackay model           :  4.85E-005 
       Octanol/air (Koa) model:  3.18E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  24.7890 E-12 cm3/molecule-sec
      Half-Life =     0.431 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.178 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.52E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  23.74
      Log Koc:  1.375 

 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 = 0.624 (BCF = 4.211)
       log Kow used: 1.72 (expkow database)

 Volatilization from Water:
    Henry LC:  2.28E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      31.15  hours   (1.298 days)
    Half-Life from Model Lake :      437.7  hours   (18.24 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  percent
    Total to Air:                1.24  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.41            10.4         1000       
   Water     35.3            360          1000       
   Soil      63.1            720          1000       
   Sediment  0.0966          3.24e+003    0          
     Persistence Time: 366 hr




                    

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