ChemSpider 2D Image | 1,4-Benzodioxan-2-carboxylic acid | C9H8O4

1,4-Benzodioxan-2-carboxylic acid

  • Molecular FormulaC9H8O4
  • Average mass180.157 Da
  • Monoisotopic mass180.042252 Da
  • ChemSpider ID2017139

More details:






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

1,4-Benzodioxan-2-carboxylic acid
1,4-Benzodioxin-2-carboxylic acid, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1,4-benzodioxin-2-carbonsäure [German] [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxine-2-carboxylic acid [ACD/IUPAC Name]
Acide 2,3-dihydro-1,4-benzodioxine-2-carboxylique [French] [ACD/IUPAC Name]
(2RS)-2,3-Dihydro-1,4-benzodioxine-2-carboxylic Acid
(3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
(3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylic acid
(R)-1,4-benzodioxane-2-carboxylic acid
(S)-1,4-Benzodioxane-2-carboxylic acid
More...

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

561371_ALDRICH [DBID]
CDS1_000297 [DBID]
ChemDiv2_003276 [DBID]
DivK1c_001337 [DBID]
EU-0033210 [DBID]
Maybridge1_002585 [DBID]
MFCD00084888 [DBID]
SDCCGMLS-0065916.P001 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 347.2±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.4±3.0 kJ/mol
Flash Point: 145.4±21.1 °C
Index of Refraction: 1.575
Molar Refractivity: 43.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): -1.52
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 17.1±0.5 10-24cm3
Surface Tension: 53.6±3.0 dyne/cm
Molar Volume: 130.6±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) =  1.22
    Log Kow (Exper. database match) =  1.40
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  102.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.87E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000564 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):  8699
       log Kow used: 1.40 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6293.4 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 :   4.38E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.690E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (exp database)
  Log Kaw used:  -7.747  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.147
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9983
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0494  (weeks       )
   Biowin4 (Primary Survey Model) :   4.1276  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8128
   Biowin6 (MITI Non-Linear Model):   0.8445
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9166
 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):  0.0752 Pa (0.000564 mm Hg)
  Log Koa (Koawin est  ): 9.147
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.99E-005 
       Octanol/air (Koa) model:  0.000344 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00144 
       Mackay model           :  0.00318 
       Octanol/air (Koa) model:  0.0268 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  37.0458 E-12 cm3/molecule-sec
      Half-Life =     0.289 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.465 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00231 (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: 1.40 (expkow database)

 Volatilization from Water:
    Henry LC:  4.38E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.794E+006  hours   (7.476E+004 days)
    Half-Life from Model Lake : 1.957E+007  hours   (8.155E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       0.00922         6.93         1000       
   Water     30.5            360          1000       
   Soil      69.4            720          1000       
   Sediment  0.069           3.24e+003    0          
     Persistence Time: 637 hr




                    

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