ChemSpider 2D Image | 7-Isopropoxy-4-phenyl-chromen-2-one | C18H16O3

7-Isopropoxy-4-phenyl-chromen-2-one

  • Molecular FormulaC18H16O3
  • Average mass280.318 Da
  • Monoisotopic mass280.109955 Da
  • ChemSpider ID736695

More details:

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

2H-1-Benzopyran-2-one, 7-(1-methylethoxy)-4-phenyl- [ACD/Index Name]
7-Isopropoxy-4-phenyl-2H-chromen-2-on [German] [ACD/IUPAC Name]
7-Isopropoxy-4-phenyl-2H-chromen-2-one [ACD/IUPAC Name]
7-Isopropoxy-4-phényl-2H-chromén-2-one [French] [ACD/IUPAC Name]
7-Isopropoxy-4-phenyl-chromen-2-one
335419-17-5 [RN]
4-phenyl-7-(propan-2-yloxy)-2H-chromen-2-one
4-phenyl-7-propan-2-yloxychromen-2-one
7-(methylethoxy)-4-phenylchromen-2-one
7-ISOPROPOXY-4-PHENYLCHROMEN-2-ONE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-690/40639119 [DBID]
BAS 02236265 [DBID]
BIM-0003450.P001 [DBID]
CBMicro_003384 [DBID]
ZINC00374023 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 442.1±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 69.9±3.0 kJ/mol
    Flash Point: 189.0±23.3 °C
    Index of Refraction: 1.592
    Molar Refractivity: 80.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 4.86
    ACD/LogD (pH 5.5): 4.44
    ACD/BCF (pH 5.5): 1403.52
    ACD/KOC (pH 5.5): 6228.42
    ACD/LogD (pH 7.4): 4.44
    ACD/BCF (pH 7.4): 1403.52
    ACD/KOC (pH 7.4): 6228.42
    Polar Surface Area: 36 Å2
    Polarizability: 31.8±0.5 10-24cm3
    Surface Tension: 44.9±3.0 dyne/cm
    Molar Volume: 236.7±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) =  2.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  416.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  148.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.81E-007  (Modified Grain method)
    Subcooled liquid VP: 3.25E-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):  52.12
       log Kow used: 2.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  17.381 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.80E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.281E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.91  (KowWin est)
  Log Kaw used:  -4.133  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.043
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5690
   Biowin2 (Non-Linear Model)     :   0.8142
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7332  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6674  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2394
   Biowin6 (MITI Non-Linear Model):   0.0708
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1274
 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):  0.000433 Pa (3.25E-006 mm Hg)
  Log Koa (Koawin est  ): 7.043
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00692 
       Octanol/air (Koa) model:  2.71E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.2 
       Mackay model           :  0.356 
       Octanol/air (Koa) model:  0.000217 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 253.7182 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.506 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.770000 E-17 cm3/molecule-sec
      Half-Life =     0.083 Days (at 7E11 mol/cm3)
      Half-Life =      1.997 Hrs
   Fraction sorbed to airborne particulates (phi): 0.278 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1660
      Log Koc:  3.220 

 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 = 1.541 (BCF = 34.79)
       log Kow used: 2.91 (estimated)

 Volatilization from Water:
    Henry LC:  1.8E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      546.3  hours   (22.76 days)
    Half-Life from Model Lake :       6100  hours   (254.2 days)

 Removal In Wastewater Treatment:
    Total removal:               5.09  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.87  percent
    Total to Air:                0.10  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0326          0.672        1000       
   Water     20              900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  0.374           8.1e+003     0          
     Persistence Time: 1e+003 hr

    Click to predict properties on the Chemicalize site


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