ChemSpider 2D Image | 4-Butyl-6-chloro-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one | C23H25ClO6

4-Butyl-6-chloro-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one

  • Molecular FormulaC23H25ClO6
  • Average mass432.894 Da
  • Monoisotopic mass432.133972 Da
  • ChemSpider ID1403855

More details:

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

2H-1-Benzopyran-2-one, 4-butyl-6-chloro-7-[(3,4,5-trimethoxyphenyl)methoxy]- [ACD/Index Name]
4-Butyl-6-chlor-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-on [German] [ACD/IUPAC Name]
4-Butyl-6-chloro-7-[(3,4,5-trimethoxybenzyl)oxy]-2H-chromen-2-one [ACD/IUPAC Name]
4-Butyl-6-chloro-7-[(3,4,5-triméthoxybenzyl)oxy]-2H-chromén-2-one [French] [ACD/IUPAC Name]
376378-75-5 [RN]
4-Butyl-6-chloro-7-(3,4,5-trimethoxy-benzyloxy)-chromen-2-one
4-butyl-6-chloro-7-[(3,4,5-trimethoxyphenyl)methoxy]chromen-2-one
AC1LWZ7J
AGN-PC-0K95DV
CHEMBL1422620
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000575718 [DBID]
SMR000196753 [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: 576.3±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.3±3.0 kJ/mol
    Flash Point: 199.0±29.1 °C
    Index of Refraction: 1.559
    Molar Refractivity: 114.5±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 0
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 5.85
    ACD/LogD (pH 5.5): 5.15
    ACD/BCF (pH 5.5): 4809.68
    ACD/KOC (pH 5.5): 15040.12
    ACD/LogD (pH 7.4): 5.15
    ACD/BCF (pH 7.4): 4809.68
    ACD/KOC (pH 7.4): 15040.12
    Polar Surface Area: 63 Å2
    Polarizability: 45.4±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 354.3±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) =  5.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  541.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  231.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.48E-011  (Modified Grain method)
    Subcooled liquid VP: 2.48E-009 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):  0.04008
       log Kow used: 5.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00087094 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.87E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.103E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.48  (KowWin est)
  Log Kaw used:  -9.117  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.597
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1693
   Biowin2 (Non-Linear Model)     :   0.9999
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2420  (months      )
   Biowin4 (Primary Survey Model) :   3.8643  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6883
   Biowin6 (MITI Non-Linear Model):   0.3311
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2971
 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):  3.31E-007 Pa (2.48E-009 mm Hg)
  Log Koa (Koawin est  ): 14.597
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.07 
       Octanol/air (Koa) model:  97.1 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.4792 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 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): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5.46E+005
      Log Koc:  5.737 

 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 = 3.518 (BCF = 3294)
       log Kow used: 5.48 (estimated)

 Volatilization from Water:
    Henry LC:  1.87E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.514E+007  hours   (2.714E+006 days)
    Half-Life from Model Lake : 7.106E+008  hours   (2.961E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              88.02  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    87.28  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       0.00828         0.694        1000       
   Water     5.17            1.44e+003    1000       
   Soil      52.2            2.88e+003    1000       
   Sediment  42.7            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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