ChemSpider 2D Image | 4-(5-Formyl-2-furyl)-2-hydroxybenzoic acid | C12H8O5

4-(5-Formyl-2-furyl)-2-hydroxybenzoic acid

  • Molecular FormulaC12H8O5
  • Average mass232.189 Da
  • Monoisotopic mass232.037170 Da
  • ChemSpider ID726814

More details:

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

4-(5-Formyl-2-furanyl)-2-hydroxybenzoic acid
4-(5-Formyl-2-furyl)-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
4-(5-Formyl-2-furyl)-2-hydroxybenzoic acid [ACD/IUPAC Name]
4-(5-formylfuran-2-yl)-2-hydroxybenzoic acid
436088-45-8 [RN]
Acide 4-(5-formyl-2-furyl)-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-(5-formyl-2-furanyl)-2-hydroxy- [ACD/Index Name]
[436088-45-8] [RN]
4-(5-formyl-furan-2-yl)-2-hydroxybenzoic acid
4-(5-Formyl-furan-2-yl)-2-hydroxy-benzoic acid
More...

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

MFCD02738007 [DBID]
BAS 03381108 [DBID]
CCRIS 4693 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 486.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.2±3.0 kJ/mol
Flash Point: 248.1±28.7 °C
Index of Refraction: 1.654
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.45
ACD/LogD (pH 5.5): -0.21
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.43
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 88 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 66.2±3.0 dyne/cm
Molar Volume: 160.1±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) =  2.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  422.87  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-008  (Modified Grain method)
    Subcooled liquid VP: 4.34E-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):  416.3
       log Kow used: 2.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  710 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.71E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.513E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.85  (KowWin est)
  Log Kaw used:  -9.955  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.805
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2143
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8526  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7568  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9150
   Biowin6 (MITI Non-Linear Model):   0.8909
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.8278
 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):  5.79E-005 Pa (4.34E-007 mm Hg)
  Log Koa (Koawin est  ): 12.805
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0518 
       Octanol/air (Koa) model:  1.57 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1452 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.065 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  96.89
      Log Koc:  1.986 

 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: 2.85 (estimated)

 Volatilization from Water:
    Henry LC:  2.71E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.292E+008  hours   (1.372E+007 days)
    Half-Life from Model Lake : 3.591E+009  hours   (1.496E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               4.60  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.48  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       0.000166        4.13         1000       
   Water     17.2            360          1000       
   Soil      82.5            720          1000       
   Sediment  0.219           3.24e+003    0          
     Persistence Time: 769 hr

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