ChemSpider 2D Image | 2,3-Dihydro-1,4-benzodioxine-6-carboxylic acid | C9H8O4

2,3-Dihydro-1,4-benzodioxine-6-carboxylic acid

  • Molecular FormulaC9H8O4
  • Average mass180.157 Da
  • Monoisotopic mass180.042252 Da
  • ChemSpider ID2039589

More details:






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

1,4-Benzodioxin-6-carboxylic acid, 2,3-dihydro- [ACD/Index Name]
2,3-Dihydro-1,4-benzodioxin-6-carbonsäure [German] [ACD/IUPAC Name]
2,3-Dihydro-1,4-benzodioxine-6-carboxylic acid [ACD/IUPAC Name]
Acide 2,3-dihydro-1,4-benzodioxine-6-carboxylique [French] [ACD/IUPAC Name]
(2,3-dihydro-1,4-benzodioxin-6-yl) carboxylic acid
1,4-BENZODIOXAN-6-CARBOXYLIC ACID
1,4-Benzodioxane-6-carboxylic acid
1,4-Benzodioxane-6-carboxylicacid
2,3-dihydro-1,4-benzodioxin-6-carboxylic acid
2,3-Dihydro-1,4-benzodioxin-6-ylcarboxylic acid
More...

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

658375_ALDRICH [DBID]
ChemDiv1_000021 [DBID]
EU-0033489 [DBID]
MFCD00463509 [DBID]
MLS000551311 [DBID]
SDCCGMLS-0065910.P001 [DBID]
SMR000145237 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 339.8±41.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.6±3.0 kJ/mol
Flash Point: 142.0±21.1 °C
Index of Refraction: 1.587
Molar Refractivity: 44.0±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.92
ACD/LogD (pH 5.5): 0.74
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 17.93
ACD/LogD (pH 7.4): -0.89
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 56 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 60.4±3.0 dyne/cm
Molar Volume: 130.9±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) =  1.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  326.99  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.42  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.99E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00046 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):  1251
       log Kow used: 1.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  466.12 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 :   1.67E-010  atm-m3/mole
   Group Method:   3.15E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.325E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.92  (KowWin est)
  Log Kaw used:  -8.166  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.086
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1025
   Biowin2 (Non-Linear Model)     :   0.9994
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7727  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7498  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   1.0077
   Biowin6 (MITI Non-Linear Model):   0.9626
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9314
 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):  0.0613 Pa (0.00046 mm Hg)
  Log Koa (Koawin est  ): 10.086
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.89E-005 
       Octanol/air (Koa) model:  0.00299 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00176 
       Mackay model           :  0.0039 
       Octanol/air (Koa) model:  0.193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4231 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.991 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00283 (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: 1.92 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 2.495E+005  hours   (1.039E+004 days)
    Half-Life from Model Lake : 2.722E+006  hours   (1.134E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.18  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.08  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       0.0583          12           1000       
   Water     24.1            360          1000       
   Soil      75.7            720          1000       
   Sediment  0.0784          3.24e+003    0          
     Persistence Time: 678 hr




                    

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