ChemSpider 2D Image | MFCD01235547 | C10H8O5

MFCD01235547

  • Molecular FormulaC10H8O5
  • Average mass208.167 Da
  • Monoisotopic mass208.037170 Da
  • ChemSpider ID3074628

More details:






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

4H-1,3-Benzodioxin-6-carboxylic acid, 8-formyl- [ACD/Index Name]
8-Formyl-4H-1,3-benzodioxin-6-carbonsäure [German] [ACD/IUPAC Name]
8-Formyl-4H-1,3-benzodioxine-6-carboxylic acid [ACD/IUPAC Name]
Acide 8-formyl-4H-1,3-benzodioxine-6-carboxylique [French] [ACD/IUPAC Name]
MFCD01235547
170807-21-3 [RN]
8-formyl-2,4-dihydro-1,3-benzodioxine-6-carboxylic acid
8-formyl-4H-benzo[d][1,3]dioxine-6-carboxylic acid
AC1MZKB8
AGN-PC-0L0Y6D
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 462.9±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 76.3±3.0 kJ/mol
Flash Point: 192.1±22.2 °C
Index of Refraction: 1.630
Molar Refractivity: 50.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.02
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.47
ACD/LogD (pH 7.4): -1.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 68.4±3.0 dyne/cm
Molar Volume: 142.5±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) =  1.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  369.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  134.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.65E-006  (Modified Grain method)
    Subcooled liquid VP: 4.65E-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):  2769
       log Kow used: 1.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3254.3 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aldehydes-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.86E-014  atm-m3/mole
   Group Method:   4.66E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.611E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.35  (KowWin est)
  Log Kaw used:  -11.552  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8945
   Biowin2 (Non-Linear Model)     :   0.9998
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7825  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8192  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0584
   Biowin6 (MITI Non-Linear Model):   0.9635
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8268
 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):  0.0062 Pa (4.65E-005 mm Hg)
  Log Koa (Koawin est  ): 12.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000484 
       Octanol/air (Koa) model:  1.96 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0172 
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  27.0938 E-12 cm3/molecule-sec
      Half-Life =     0.395 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.737 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0272 (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: 1.35 (estimated)

 Volatilization from Water:
    Henry LC:  4.66E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.813E+008  hours   (7.553E+006 days)
    Half-Life from Model Lake : 1.978E+009  hours   (8.24E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.84  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       0.000102        9.48         1000       
   Water     31              360          1000       
   Soil      68.9            720          1000       
   Sediment  0.0687          3.24e+003    0          
     Persistence Time: 637 hr




                    

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