ChemSpider 2D Image | 3-(4-Chlorophenyl)-6-isopropyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one | C22H19ClO3

3-(4-Chlorophenyl)-6-isopropyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC22H19ClO3
  • Average mass366.837 Da
  • Monoisotopic mass366.102264 Da
  • ChemSpider ID20307368

More details:

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

3-(4-Chlorophenyl)-6-isopropyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
3-(4-Chlorophényl)-6-isopropyl-5,9-diméthyl-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
3-(4-Chlorphenyl)-6-isopropyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 3-(4-chlorophenyl)-5,9-dimethyl-6-(1-methylethyl)- [ACD/Index Name]
3-(4-chlorophenyl)-5,9-dimethyl-6-(propan-2-yl)-7H-furo[3,2-g]chromen-7-one
3-(4-chlorophenyl)-5,9-dimethyl-6-propan-2-ylfuro[3,2-g]chromen-7-one
3-(4-Chloro-phenyl)-6-isopropyl-5,9-dimethyl-furo[3,2-g]chromen-7-one
6-(4-chlorophenyl)-4,9-dimethyl-3-(methylethyl)furano[3,2-g]chromen-2-one

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

Density: 1.2±0.1 g/cm3
Boiling Point: 528.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 80.3±3.0 kJ/mol
Flash Point: 273.3±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 7.13
ACD/LogD (pH 5.5): 6.76
ACD/BCF (pH 5.5): 81053.09
ACD/KOC (pH 5.5): 113573.59
ACD/LogD (pH 7.4): 6.76
ACD/BCF (pH 7.4): 81053.09
ACD/KOC (pH 7.4): 113573.59
Polar Surface Area: 39 Å2
Polarizability: 40.7±0.5 10-24cm3
Surface Tension: 44.6±3.0 dyne/cm
Molar Volume: 295.6±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) =  7.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  514.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  219.53  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.65E-011  (Modified Grain method)
    Subcooled liquid VP: 1.15E-008 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):  0.004975
       log Kow used: 7.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024592 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.84E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.363E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.02  (KowWin est)
  Log Kaw used:  -5.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.144
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6193
   Biowin2 (Non-Linear Model)     :   0.6084
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2472  (months      )
   Biowin4 (Primary Survey Model) :   3.3136  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0120
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7433
 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):  1.53E-006 Pa (1.15E-008 mm Hg)
  Log Koa (Koawin est  ): 12.144
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96 
       Octanol/air (Koa) model:  0.342 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.986 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  91.0472 E-12 cm3/molecule-sec
      Half-Life =     0.117 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.410 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    88.724998 E-17 cm3/molecule-sec
      Half-Life =     0.013 Days (at 7E11 mol/cm3)
      Half-Life =     18.599 Min
   Fraction sorbed to airborne particulates (phi): 0.99 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.89E+005
      Log Koc:  5.897 

 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 = 4.786 (BCF = 6.108e+004)
       log Kow used: 7.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       6096  hours   (254 days)
    Half-Life from Model Lake : 6.667E+004  hours   (2778 days)

 Removal In Wastewater Treatment:
    Total removal:              93.85  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.08  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       0.00289         0.279        1000       
   Water     1.57            1.44e+003    1000       
   Soil      30.6            2.88e+003    1000       
   Sediment  67.8            1.3e+004     0          
     Persistence Time: 4.57e+003 hr

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