ChemSpider 2D Image | 7-[(3-Chlorobenzyl)oxy]-2-oxo-2H-chromene-4-carbaldehyde | C17H11ClO4

7-[(3-Chlorobenzyl)oxy]-2-oxo-2H-chromene-4-carbaldehyde

  • Molecular FormulaC17H11ClO4
  • Average mass314.720 Da
  • Monoisotopic mass314.034576 Da
  • ChemSpider ID20581240

More details:

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

2H-1-Benzopyran-4-carboxaldehyde, 7-[(3-chlorophenyl)methoxy]-2-oxo- [ACD/Index Name]
7-[(3-Chlorbenzyl)oxy]-2-oxo-2H-chromen-4-carbaldehyd [German] [ACD/IUPAC Name]
7-[(3-Chlorobenzyl)oxy]-2-oxo-2H-chromene-4-carbaldehyde [ACD/IUPAC Name]
7-[(3-Chlorobenzyl)oxy]-2-oxo-2H-chromène-4-carbaldéhyde [French] [ACD/IUPAC Name]
7-(3-chlorobenzyloxy)-4-carboxaldehyde coumarin
7-(3-Chlorobenzyloxy)-4-carboxaldehyde-coumarin, 3
7-[(3-chlorophenyl)methoxy]-2-oxo-2H-chromene-4-carbaldehyde
7-[(3-chlorophenyl)methoxy]-2-oxochromene-4-carbaldehyde
C17

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

Density: 1.4±0.1 g/cm3
Boiling Point: 525.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 79.9±3.0 kJ/mol
Flash Point: 216.8±29.1 °C
Index of Refraction: 1.679
Molar Refractivity: 82.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.56
ACD/BCF (pH 5.5): 296.45
ACD/KOC (pH 5.5): 2046.55
ACD/LogD (pH 7.4): 3.56
ACD/BCF (pH 7.4): 296.45
ACD/KOC (pH 7.4): 2046.55
Polar Surface Area: 53 Å2
Polarizability: 32.7±0.5 10-24cm3
Surface Tension: 65.2±3.0 dyne/cm
Molar Volume: 218.3±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) =  2.67

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  178.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.87E-009  (Modified Grain method)
    Subcooled liquid VP: 2.73E-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):  52.6
       log Kow used: 2.67 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  218.16 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acrylates
       Aldehydes
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.409E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.67  (KowWin est)
  Log Kaw used:  -7.490  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.160
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5267
   Biowin2 (Non-Linear Model)     :   0.9873
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4509  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6442  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5405
   Biowin6 (MITI Non-Linear Model):   0.2268
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2122
 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):  3.64E-005 Pa (2.73E-007 mm Hg)
  Log Koa (Koawin est  ): 10.160
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0824 
       Octanol/air (Koa) model:  0.00355 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.749 
       Mackay model           :  0.868 
       Octanol/air (Koa) model:  0.221 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 225.2693 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.570 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     4.179600 E-17 cm3/molecule-sec
      Half-Life =     0.274 Days (at 7E11 mol/cm3)
      Half-Life =      6.581 Hrs
   Fraction sorbed to airborne particulates (phi): 0.808 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  198.2
      Log Koc:  2.297 

 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 = 1.357 (BCF = 22.77)
       log Kow used: 2.67 (estimated)

 Volatilization from Water:
    Henry LC:  7.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.313E+006  hours   (5.471E+004 days)
    Half-Life from Model Lake : 1.433E+007  hours   (5.969E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.58  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       0.0184          0.971        1000       
   Water     17.3            900          1000       
   Soil      82.5            1.8e+003     1000       
   Sediment  0.196           8.1e+003     0          
     Persistence Time: 1.32e+003 hr

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