ChemSpider 2D Image | 4-Butyl-6-chloro-2-oxo-2H-chromen-7-yl 2-furoate | C18H15ClO5

4-Butyl-6-chloro-2-oxo-2H-chromen-7-yl 2-furoate

  • Molecular FormulaC18H15ClO5
  • Average mass346.762 Da
  • Monoisotopic mass346.060791 Da
  • ChemSpider ID1504433

More details:

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

2-Furancarboxylic acid, 4-butyl-6-chloro-2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
2-Furoate de 4-butyl-6-chloro-2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
4-Butyl-6-chlor-2-oxo-2H-chromen-7-yl-2-furoat [German] [ACD/IUPAC Name]
4-Butyl-6-chloro-2-oxo-2H-chromen-7-yl 2-furoate [ACD/IUPAC Name]
(4-butyl-6-chloro-2-oxochromen-7-yl) furan-2-carboxylate
446279-69-2 [RN]
4-butyl-6-chloro-2-oxo-2H-chromen-7-yl furan-2-carboxylate
4-butyl-6-chloro-2-oxochromen-7-yl furan-2-carboxylate
AC1LZJNJ
AGN-PC-0KAT0H
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC02364051 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 532.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 80.9±3.0 kJ/mol
    Flash Point: 276.0±30.1 °C
    Index of Refraction: 1.575
    Molar Refractivity: 87.2±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 0
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 5.16
    ACD/LogD (pH 5.5): 5.11
    ACD/BCF (pH 5.5): 4508.99
    ACD/KOC (pH 5.5): 14360.95
    ACD/LogD (pH 7.4): 5.11
    ACD/BCF (pH 7.4): 4508.99
    ACD/KOC (pH 7.4): 14360.95
    Polar Surface Area: 66 Å2
    Polarizability: 34.6±0.5 10-24cm3
    Surface Tension: 47.4±3.0 dyne/cm
    Molar Volume: 263.8±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) =  5.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-009  (Modified Grain method)
    Subcooled liquid VP: 2.2E-007 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):  0.3269
       log Kow used: 5.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.80155 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.49E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.658E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.03  (KowWin est)
  Log Kaw used:  -5.736  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.766
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8568
   Biowin2 (Non-Linear Model)     :   0.9977
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8050  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9091  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5701
   Biowin6 (MITI Non-Linear Model):   0.2942
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0925
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.93E-005 Pa (2.2E-007 mm Hg)
  Log Koa (Koawin est  ): 10.766
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.0143 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.787 
       Mackay model           :  0.891 
       Octanol/air (Koa) model:  0.534 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  71.9081 E-12 cm3/molecule-sec
      Half-Life =     0.149 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.785 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
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.839 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.455E+004
      Log Koc:  4.163 

 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 = 3.174 (BCF = 1494)
       log Kow used: 5.03 (estimated)

 Volatilization from Water:
    Henry LC:  4.49E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.428E+004  hours   (1012 days)
    Half-Life from Model Lake : 2.651E+005  hours   (1.104E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              78.63  percent
    Total biodegradation:        0.68  percent
    Total sludge adsorption:    77.95  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       0.0958          1.29         1000       
   Water     17.5            360          1000       
   Soil      61.1            720          1000       
   Sediment  21.3            3.24e+003    0          
     Persistence Time: 597 hr

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