ChemSpider 2D Image | Chromocarb | C10H6O4

Chromocarb

  • Molecular FormulaC10H6O4
  • Average mass190.152 Da
  • Monoisotopic mass190.026611 Da
  • ChemSpider ID2640

More details:

Featured data source
The Merck Index Online

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

225-583-0 [EINECS]
2-Chromonecarboxylic Acid
4940-39-0 [RN]
4H-1-Benzopyran-2-carboxylic acid, 4-oxo- [ACD/Index Name]
4-Oxo-4H-1-benzopyran-2-carboxylic Acid
4-Oxo-4H-chromen-2-carbonsäure [German] [ACD/IUPAC Name]
4-Oxo-4H-chromene-2-carboxylic acid [ACD/IUPAC Name]
Acide 4-oxo-4H-chromène-2-carboxylique [French] [ACD/IUPAC Name]
Benzo-γ-pyronecarboxylic Acid
Chromocarb [INN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2786 [DBID]
DJ2476000 [DBID]
FY38S0790W [DBID]
MFCD00006838 [DBID]
189782_ALDRICH [DBID]
BR-73072 [DBID]
BRN 0146442 [DBID]
BSPBio_002495 [DBID]
CCRIS 4693 [DBID]
CHEMBL83628 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 337.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.2±3.0 kJ/mol
Flash Point: 138.9±21.4 °C
Index of Refraction: 1.640
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.65
ACD/LogD (pH 5.5): -1.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.14
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 64 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 66.9±3.0 dyne/cm
Molar Volume: 127.3±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) =  1.68
    Log Kow (Exper. database match) =  1.63
       Exper. Ref:  Pomona (1987)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.14  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.48  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-007  (Modified Grain method)
    MP  (exp database):  260 dec deg C
    Subcooled liquid VP: 8.46E-005 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):  4940
       log Kow used: 1.63 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1363.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ketones-acid
       Vinyl/Allyl Ethers-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.67E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.155E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.63  (exp database)
  Log Kaw used:  -8.962  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.592
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8684
   Biowin2 (Non-Linear Model)     :   0.9397
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0630  (weeks       )
   Biowin4 (Primary Survey Model) :   4.0139  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6796
   Biowin6 (MITI Non-Linear Model):   0.6976
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3537
 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):  0.0113 Pa (8.46E-005 mm Hg)
  Log Koa (Koawin est  ): 10.592
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000266 
       Octanol/air (Koa) model:  0.00959 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00951 
       Mackay model           :  0.0208 
       Octanol/air (Koa) model:  0.434 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.7681 E-12 cm3/molecule-sec
      Half-Life =     0.348 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.172 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): 0.0152 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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: 1.63 (expkow database)

 Volatilization from Water:
    Henry LC:  2.67E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.024E+007  hours   (1.26E+006 days)
    Half-Life from Model Lake : 3.299E+008  hours   (1.374E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.02  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.92  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       0.000755        6.59         1000       
   Water     27.4            360          1000       
   Soil      72.5            720          1000       
   Sediment  0.0703          3.24e+003    0          
     Persistence Time: 666 hr

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