ChemSpider 2D Image | 9-Butyl-3-(4-chlorophenyl)-4-methyl-7H-furo[2,3-f]chromen-7-one | C22H19ClO3

9-Butyl-3-(4-chlorophenyl)-4-methyl-7H-furo[2,3-f]chromen-7-one

  • Molecular FormulaC22H19ClO3
  • Average mass366.837 Da
  • Monoisotopic mass366.102264 Da
  • ChemSpider ID1385182

More details:






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

7H-Furo[2,3-f][1]benzopyran-7-one, 9-butyl-3-(4-chlorophenyl)-4-methyl- [ACD/Index Name]
9-Butyl-3-(4-chlorophenyl)-4-methyl-7H-furo[2,3-f]chromen-7-one [ACD/IUPAC Name]
9-Butyl-3-(4-chlorophényl)-4-méthyl-7H-furo[2,3-f]chromén-7-one [French] [ACD/IUPAC Name]
9-Butyl-3-(4-chlorphenyl)-4-methyl-7H-furo[2,3-f]chromen-7-on [German] [ACD/IUPAC Name]

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

ZINC02095368 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 544.1±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.3±3.0 kJ/mol
Flash Point: 282.9±30.1 °C
Index of Refraction: 1.611
Molar Refractivity: 102.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 7.26
ACD/LogD (pH 5.5): 6.07
ACD/BCF (pH 5.5): 24317.67
ACD/KOC (pH 5.5): 47976.48
ACD/LogD (pH 7.4): 6.07
ACD/BCF (pH 7.4): 24317.67
ACD/KOC (pH 7.4): 47976.48
Polar Surface Area: 39 Å2
Polarizability: 40.8±0.5 10-24cm3
Surface Tension: 45.7±3.0 dyne/cm
Molar Volume: 296.1±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) =  6.29

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  504.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  214.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.97E-010  (Modified Grain method)
    Subcooled liquid VP: 2.07E-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):  0.02079
       log Kow used: 6.29 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0028062 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.15E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.574E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.29  (KowWin est)
  Log Kaw used:  -4.328  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.618
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6731
   Biowin2 (Non-Linear Model)     :   0.8465
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6204  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1732
   Biowin6 (MITI Non-Linear Model):   0.0208
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4174
 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):  2.76E-006 Pa (2.07E-008 mm Hg)
  Log Koa (Koawin est  ): 10.618
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.09 
       Octanol/air (Koa) model:  0.0102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  0.449 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.4755 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.613 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    76.830002 E-17 cm3/molecule-sec
      Half-Life =     0.015 Days (at 7E11 mol/cm3)
      Half-Life =     21.479 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.113E+005
      Log Koc:  5.786 

 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 = 4.144 (BCF = 1.392e+004)
       log Kow used: 6.29 (estimated)

 Volatilization from Water:
    Henry LC:  1.15E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      977.1  hours   (40.71 days)
    Half-Life from Model Lake : 1.082E+004  hours   (450.8 days)

 Removal In Wastewater Treatment:
    Total removal:              93.06  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    92.29  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       0.00485         0.277        1000       
   Water     3.11            900          1000       
   Soil      32.3            1.8e+003     1000       
   Sediment  64.6            8.1e+003     0          
     Persistence Time: 2.71e+003 hr




                    

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