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Search term: MF = 'C_{16}H_{12}O_{5}'

ChemSpider 2D Image | 2-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)benzoic acid | C16H12O5

2-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)benzoic acid

  • Molecular FormulaC16H12O5
  • Average mass284.263 Da
  • Monoisotopic mass284.068481 Da
  • ChemSpider ID1767932

More details:






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

2-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)benzoesäure [German] [ACD/IUPAC Name]
2-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbonyl)benzoic acid [ACD/IUPAC Name]
2-(2,3-Dihydro-benzo[1,4]dioxine-6-carbonyl)-benzoic acid
Acide 2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbonyl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[(2,3-dihydro-1,4-benzodioxin-6-yl)carbonyl]- [ACD/Index Name]
2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)benzoic acid
2-(2,3-Dihydrobenzo[b][1,4]dioxine-6-carbonyl)benzoic acid
2-(2H,3H-benzo[3,4-e]1,4-dioxan-6-ylcarbonyl)benzoic acid
2-[3,4-(Ethylenedioxy)benzoyl]benzoic acid
568555-82-8 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 528.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.6±3.0 kJ/mol
Flash Point: 202.5±23.6 °C
Index of Refraction: 1.624
Molar Refractivity: 73.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 0.49
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.61
ACD/LogD (pH 7.4): -0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 73 Å2
Polarizability: 29.2±0.5 10-24cm3
Surface Tension: 61.2±3.0 dyne/cm
Molar Volume: 209.0±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) =  2.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  446.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.2E-008  (Modified Grain method)
    Subcooled liquid VP: 6.03E-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):  69.86
       log Kow used: 2.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  146.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.03E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.425E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.74  (KowWin est)
  Log Kaw used:  -11.608  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.348
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0597
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5201  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8486
   Biowin6 (MITI Non-Linear Model):   0.8259
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1578
 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):  8.04E-005 Pa (6.03E-007 mm Hg)
  Log Koa (Koawin est  ): 14.348
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0373 
       Octanol/air (Koa) model:  54.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.574 
       Mackay model           :  0.749 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  31.9772 E-12 cm3/molecule-sec
      Half-Life =     0.334 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.014 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.662 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  55.34
      Log Koc:  1.743 

 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: 2.74 (estimated)

 Volatilization from Water:
    Henry LC:  6.03E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.637E+010  hours   (6.821E+008 days)
    Half-Life from Model Lake : 1.786E+011  hours   (7.441E+009 days)

 Removal In Wastewater Treatment:
    Total removal:               4.00  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.89  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       1.36e-006       8.03         1000       
   Water     14.1            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  0.184           8.1e+003     0          
     Persistence Time: 1.72e+003 hr




                    

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