ChemSpider 2D Image | 2-Hydroxy-5-[(5-methyl-2-furoyl)amino]benzoic acid | C13H11NO5

2-Hydroxy-5-[(5-methyl-2-furoyl)amino]benzoic acid

  • Molecular FormulaC13H11NO5
  • Average mass261.230 Da
  • Monoisotopic mass261.063721 Da
  • ChemSpider ID689758

More details:

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

2-Hydroxy-5-[(5-methyl-2-furoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-Hydroxy-5-[(5-methyl-2-furoyl)amino]benzoic acid [ACD/IUPAC Name]
2-hydroxy-5-[[(5-methyl-2-furanyl)-oxomethyl]amino]benzoic acid
2-hydroxy-5-{[(5-methylfuran-2-yl)carbonyl]amino}benzoic acid
Acide 2-hydroxy-5-[(5-méthyl-2-furoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-hydroxy-5-[[(5-methyl-2-furanyl)carbonyl]amino]- [ACD/Index Name]
2-HYDROXY-5-(5-METHYLFURAN-2-AMIDO)BENZOIC ACID
2-Hydroxy-5-[(5-methyl-furan-2-carbonyl)-amino]-benzoic acid
CHEMBL179024

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

AIDS225340 [DBID]
AIDS-225340 [DBID]
BAS 02062819 [DBID]
BIM-0047314.P001 [DBID]
CBMicro_047270 [DBID]
MLS000061868 [DBID]
SMR000070727 [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: 384.4±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.8±3.0 kJ/mol
Flash Point: 186.3±27.9 °C
Index of Refraction: 1.672
Molar Refractivity: 66.8±0.3 cm3
#H bond acceptors: 6
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.02
ACD/LogD (pH 5.5): -0.20
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: 26.5±0.5 10-24cm3
Surface Tension: 69.9±3.0 dyne/cm
Molar Volume: 178.3±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) =  2.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  487.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  206.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.51E-011  (Modified Grain method)
    Subcooled liquid VP: 7.98E-009 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):  235.9
       log Kow used: 2.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  255.39 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 :   3.55E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.386E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.27  (KowWin est)
  Log Kaw used:  -12.838  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.108
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1807
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6371  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6552  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5853
   Biowin6 (MITI Non-Linear Model):   0.4283
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2344
 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):  1.06E-006 Pa (7.98E-009 mm Hg)
  Log Koa (Koawin est  ): 15.108
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.82 
       Octanol/air (Koa) model:  315 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.6331 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.239 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.993 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  46.17
      Log Koc:  1.664 

 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: 2.27 (estimated)

 Volatilization from Water:
    Henry LC:  3.55E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.666E+011  hours   (1.111E+010 days)
    Half-Life from Model Lake : 2.908E+012  hours   (1.212E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               2.59  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.49  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       4.75e-006       2.48         1000       
   Water     18.7            900          1000       
   Soil      81.2            1.8e+003     1000       
   Sediment  0.104           8.1e+003     0          
     Persistence Time: 1.55e+003 hr

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