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ChemSpider 2D Image | 5-Butyl-3-(4-methoxyphenyl)-7H-furo[3,2-g]chromen-7-one | C22H20O4

5-Butyl-3-(4-methoxyphenyl)-7H-furo[3,2-g]chromen-7-one

  • Molecular FormulaC22H20O4
  • Average mass348.392 Da
  • Monoisotopic mass348.136169 Da
  • ChemSpider ID1400613

More details:

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

5-Butyl-3-(4-methoxyphenyl)-7H-furo[3,2-g]chromen-7-on [German] [ACD/IUPAC Name]
5-Butyl-3-(4-methoxyphenyl)-7H-furo[3,2-g]chromen-7-one [ACD/IUPAC Name]
5-Butyl-3-(4-méthoxyphényl)-7H-furo[3,2-g]chromén-7-one [French] [ACD/IUPAC Name]
7H-Furo[3,2-g][1]benzopyran-7-one, 5-butyl-3-(4-methoxyphenyl)- [ACD/Index Name]
374768-71-5 [RN]
4-butyl-6-(4-methoxyphenyl)furano[3,2-g]chromen-2-one
5-butyl-3-(4-methoxyphenyl)furo[3,2-g]chromen-7-one
5-Butyl-3-(4-methoxy-phenyl)-furo[3,2-g]chromen-7-one
AC1LWPDQ
AGN-PC-0K93UZ
More...

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

EU-0014641 [DBID]
ZINC02126392 [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: 535.6±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.2±3.0 kJ/mol
    Flash Point: 277.7±30.1 °C
    Index of Refraction: 1.599
    Molar Refractivity: 99.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 0
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.04
    ACD/LogD (pH 5.5): 5.36
    ACD/BCF (pH 5.5): 6911.67
    ACD/KOC (pH 5.5): 19496.84
    ACD/LogD (pH 7.4): 5.36
    ACD/BCF (pH 7.4): 6911.67
    ACD/KOC (pH 7.4): 19496.84
    Polar Surface Area: 49 Å2
    Polarizability: 39.6±0.5 10-24cm3
    Surface Tension: 44.3±3.0 dyne/cm
    Molar Volume: 291.9±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) =  5.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  216.80  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.62E-011  (Modified Grain method)
    Subcooled liquid VP: 1.07E-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):  0.05529
       log Kow used: 5.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0065805 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.13E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.976E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.92  (KowWin est)
  Log Kaw used:  -6.335  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.255
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9962
   Biowin2 (Non-Linear Model)     :   0.9980
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8097  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9202  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4274
   Biowin6 (MITI Non-Linear Model):   0.1727
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0455
 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):  1.43E-006 Pa (1.07E-008 mm Hg)
  Log Koa (Koawin est  ): 12.255
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1 
       Octanol/air (Koa) model:  0.442 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.987 
       Mackay model           :  0.994 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  84.4873 E-12 cm3/molecule-sec
      Half-Life =     0.127 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.519 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.991 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.624E+005
      Log Koc:  5.419 

 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 = 3.861 (BCF = 7269)
       log Kow used: 5.92 (estimated)

 Volatilization from Water:
    Henry LC:  1.13E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.671E+004  hours   (4030 days)
    Half-Life from Model Lake : 1.055E+006  hours   (4.397E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              91.78  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.01  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       0.0586          1.21         1000       
   Water     8.13            360          1000       
   Soil      39.1            720          1000       
   Sediment  52.8            3.24e+003    0          
     Persistence Time: 928 hr

    Click to predict properties on the Chemicalize site


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