ChemSpider 2D Image | 3-(2-Methoxyphenyl)-1H-isochromen-1-one | C16H12O3

3-(2-Methoxyphenyl)-1H-isochromen-1-one

  • Molecular FormulaC16H12O3
  • Average mass252.265 Da
  • Monoisotopic mass252.078644 Da
  • ChemSpider ID114887

More details:

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

122771-83-9 [RN]
1H-2-Benzopyran-1-one, 3-(2-methoxyphenyl)- [ACD/Index Name]
3-(2-Methoxyphenyl)-1H-isochromen-1-on [German] [ACD/IUPAC Name]
3-(2-Methoxyphenyl)-1H-isochromen-1-one [ACD/IUPAC Name]
3-(2-Méthoxyphényl)-1H-isochromén-1-one [French] [ACD/IUPAC Name]
3-(2-methoxyphenyl)-1H-2-benzopyran-1-one
3-(2-METHOXYPHENYL)ISOCHROMEN-1-ONE
MPBP

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

Density: 1.2±0.1 g/cm3
Boiling Point: 423.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.8±3.0 kJ/mol
Flash Point: 180.3±23.3 °C
Index of Refraction: 1.614
Molar Refractivity: 70.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.32
ACD/LogD (pH 5.5): 4.10
ACD/BCF (pH 5.5): 771.97
ACD/KOC (pH 5.5): 4060.18
ACD/LogD (pH 7.4): 4.10
ACD/BCF (pH 7.4): 771.97
ACD/KOC (pH 7.4): 4060.18
Polar Surface Area: 36 Å2
Polarizability: 28.1±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 203.3±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.95  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.30  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.21E-007  (Modified Grain method)
    Subcooled liquid VP: 6.3E-006 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):  19.51
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.24E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.163E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -5.295  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.895
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9335
   Biowin2 (Non-Linear Model)     :   0.9968
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7238  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7899  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5729
   Biowin6 (MITI Non-Linear Model):   0.5052
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2694
 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):  0.00084 Pa (6.3E-006 mm Hg)
  Log Koa (Koawin est  ): 8.895
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00357 
       Octanol/air (Koa) model:  0.000193 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.114 
       Mackay model           :  0.222 
       Octanol/air (Koa) model:  0.0152 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 109.6178 E-12 cm3/molecule-sec
      Half-Life =     0.098 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.171 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    25.199999 E-17 cm3/molecule-sec
      Half-Life =     0.045 Days (at 7E11 mol/cm3)
      Half-Life =      1.091 Hrs
   Fraction sorbed to airborne particulates (phi): 0.168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4094
      Log Koc:  3.612 

 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 = 2.069 (BCF = 117.2)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.24E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7501  hours   (312.5 days)
    Half-Life from Model Lake : 8.196E+004  hours   (3415 days)

 Removal In Wastewater Treatment:
    Total removal:              15.52  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.31  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0323          0.745        1000       
   Water     17.7            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  1.63            8.1e+003     0          
     Persistence Time: 1.08e+003 hr

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