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Search term: MF = 'C_{16}H_{9}ClO_{4}'
ChemSpider 2D Image | 2-Oxo-2H-chromen-7-yl 2-chlorobenzoate | C16H9ClO4

2-Oxo-2H-chromen-7-yl 2-chlorobenzoate

  • Molecular FormulaC16H9ClO4
  • Average mass300.693 Da
  • Monoisotopic mass300.018921 Da
  • ChemSpider ID836119

More details:

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

2-Chlorobenzoate de 2-oxo-2H-chromén-7-yle [French] [ACD/IUPAC Name]
2-Oxo-2H-chromen-7-yl 2-chlorobenzoate [ACD/IUPAC Name]
2-Oxo-2H-chromen-7-yl-2-chlorbenzoat [German] [ACD/IUPAC Name]
Benzoic acid, 2-chloro-, 2-oxo-2H-1-benzopyran-7-yl ester [ACD/Index Name]
(2-OXOCHROMEN-7-YL) 2-CHLOROBENZOATE
2-OXOCHROMEN-7-YL 2-CHLOROBENZOATE

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

AG-690/12510667 [DBID]
ZINC00575958 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 491.3±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.8±3.0 kJ/mol
Flash Point: 206.1±27.7 °C
Index of Refraction: 1.637
Molar Refractivity: 76.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.93
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 268.02
ACD/KOC (pH 5.5): 1904.08
ACD/LogD (pH 7.4): 3.50
ACD/BCF (pH 7.4): 268.02
ACD/KOC (pH 7.4): 1904.08
Polar Surface Area: 53 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 212.5±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.34  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.69E-008  (Modified Grain method)
    Subcooled liquid VP: 1.2E-006 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):  67.17
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.986 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.80E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.763E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -4.556  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.196
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7703
   Biowin2 (Non-Linear Model)     :   0.9925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6085  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7065  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5750
   Biowin6 (MITI Non-Linear Model):   0.2976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0282
 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):  0.00016 Pa (1.2E-006 mm Hg)
  Log Koa (Koawin est  ): 7.196
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0187 
       Octanol/air (Koa) model:  3.85E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.404 
       Mackay model           :  0.6 
       Octanol/air (Koa) model:  0.000308 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.4108 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.660 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.620000 E-17 cm3/molecule-sec
      Half-Life =     0.707 Days (at 7E11 mol/cm3)
      Half-Life =     16.978 Hrs
   Fraction sorbed to airborne particulates (phi): 0.502 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1498
      Log Koc:  3.175 

 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 = 1.336 (BCF = 21.67)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  6.8E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1495  hours   (62.28 days)
    Half-Life from Model Lake : 1.645E+004  hours   (685.5 days)

 Removal In Wastewater Treatment:
    Total removal:               3.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0596          1.23         1000       
   Water     21.7            900          1000       
   Soil      78              1.8e+003     1000       
   Sediment  0.232           8.1e+003     0          
     Persistence Time: 973 hr

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