ChemSpider 2D Image | 4-Oxo-4H-chromene-3-carbonyl chloride | C10H5ClO3

4-Oxo-4H-chromene-3-carbonyl chloride

  • Molecular FormulaC10H5ClO3
  • Average mass208.598 Da
  • Monoisotopic mass207.992722 Da
  • ChemSpider ID10571644

More details:

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

4H-1-Benzopyran-3-carbonyl chloride, 4-oxo- [ACD/Index Name]
4-Oxo-4H-chromen-3-carbonylchlorid [German] [ACD/IUPAC Name]
4-Oxo-4H-chromene-3-carbonyl chloride [ACD/IUPAC Name]
Chlorure de 4-oxo-4H-chromène-3-carbonyle [French] [ACD/IUPAC Name]
39079-63-5 [RN]
MFCD27950268

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

Density: 1.5±0.1 g/cm3
Boiling Point: 305.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.6±3.0 kJ/mol
Flash Point: 135.7±26.9 °C
Index of Refraction: 1.613
Molar Refractivity: 49.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 1.93
ACD/BCF (pH 5.5): 17.26
ACD/KOC (pH 5.5): 267.32
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 17.26
ACD/KOC (pH 7.4): 267.32
Polar Surface Area: 43 Å2
Polarizability: 19.5±0.5 10-24cm3
Surface Tension: 55.9±3.0 dyne/cm
Molar Volume: 141.2±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) =  0.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.28  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.62E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000478 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):  8451
       log Kow used: 0.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  341.55 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Acid Chloride/Halide
       Vinyl/Allyl Ketones
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.58E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.800E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.78  (KowWin est)
  Log Kaw used:  -6.728  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.508
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7870
   Biowin2 (Non-Linear Model)     :   0.8632
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6576  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6017  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4436
   Biowin6 (MITI Non-Linear Model):   0.3034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1670
 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):  0.0637 Pa (0.000478 mm Hg)
  Log Koa (Koawin est  ): 7.508
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.71E-005 
       Octanol/air (Koa) model:  7.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0017 
       Mackay model           :  0.00375 
       Octanol/air (Koa) model:  0.000632 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.2481 E-12 cm3/molecule-sec
      Half-Life =     0.354 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.243 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.875000 E-17 cm3/molecule-sec
      Half-Life =     1.310 Days (at 7E11 mol/cm3)
      Half-Life =     31.433 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00272 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  12.43
      Log Koc:  1.094 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.78 (estimated)

 Volatilization from Water:
    Henry LC:  4.58E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.846E+005  hours   (7693 days)
    Half-Life from Model Lake : 2.014E+006  hours   (8.393E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.78  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       0.0548          6.68         1000       
   Water     43.6            900          1000       
   Soil      56.3            1.8e+003     1000       
   Sediment  0.0886          8.1e+003     0          
     Persistence Time: 952 hr

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