ChemSpider 2D Image | 3-(2-Furoylamino)-2-hydroxybenzoic acid | C12H9NO5

3-(2-Furoylamino)-2-hydroxybenzoic acid

  • Molecular FormulaC12H9NO5
  • Average mass247.204 Da
  • Monoisotopic mass247.048065 Da
  • ChemSpider ID1242663

More details:

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

3-(2-Furoylamino)-2-hydroxybenzoesäure [German] [ACD/IUPAC Name]
3-(2-Furoylamino)-2-hydroxybenzoic acid [ACD/IUPAC Name]
Acide 3-(2-furoylamino)-2-hydroxybenzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 3-[(2-furanylcarbonyl)amino]-2-hydroxy- [ACD/Index Name]
3-(2-furylcarbonylamino)-2-hydroxybenzoic acid
3-(FURAN-2-AMIDO)-2-HYDROXYBENZOIC ACID
3-(furan-2-carboxamido)-2-hydroxybenzoic acid
3-[(2-FURANYLCARBONYL)AMINO]-2-HYDROXY-BENZOIC ACID
3-[(Furan-2-carbonyl)-amino]-2-hydroxy-benzoic acid
3-[(furan-2-ylcarbonyl)amino]-2-hydroxybenzoic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

A3704/0157030 [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: 334.0±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 155.8±27.9 °C
Index of Refraction: 1.690
Molar Refractivity: 61.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.31
ACD/LogD (pH 5.5): -0.26
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.40
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 100 Å2
Polarizability: 24.6±0.5 10-24cm3
Surface Tension: 75.7±3.0 dyne/cm
Molar Volume: 162.1±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  475.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  201.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.65E-008 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):  230.3
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  810.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.220E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -12.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.252
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1327
   Biowin2 (Non-Linear Model)     :   0.9960
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7429  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7439  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5938
   Biowin6 (MITI Non-Linear Model):   0.4823
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0419
 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):  2.2E-006 Pa (1.65E-008 mm Hg)
  Log Koa (Koawin est  ): 15.252
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.36 
       Octanol/air (Koa) model:  439 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.98 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.0348 E-12 cm3/molecule-sec
      Half-Life =     0.243 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.915 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  29.1
      Log Koc:  1.464 

 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: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.868E+011  hours   (1.195E+010 days)
    Half-Life from Model Lake : 3.128E+012  hours   (1.304E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  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       1.99e-006       5.83         1000       
   Water     17.4            900          1000       
   Soil      82.4            1.8e+003     1000       
   Sediment  0.114           8.1e+003     0          
     Persistence Time: 1.6e+003 hr

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