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Search term: ZRUWUZPMRKNAPR (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 2-[(4-Acetyl-5-methyl-2-furoyl)amino]benzoic acid | C15H13NO5

2-[(4-Acetyl-5-methyl-2-furoyl)amino]benzoic acid

  • Molecular FormulaC15H13NO5
  • Average mass287.267 Da
  • Monoisotopic mass287.079376 Da
  • ChemSpider ID567725

More details:

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

2-[(4-Acetyl-5-methyl-2-furoyl)amino]benzoesäure [German] [ACD/IUPAC Name]
2-[(4-Acetyl-5-methyl-2-furoyl)amino]benzoic acid [ACD/IUPAC Name]
Acide 2-[(4-acétyl-5-méthyl-2-furoyl)amino]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 2-[[(4-acetyl-5-methyl-2-furanyl)carbonyl]amino]- [ACD/Index Name]
2-(4-ACETYL-5-METHYLFURAN-2-AMIDO)BENZOIC ACID
2-[(4-acetyl-5-methyl-2-furyl)carbonylamino]benzoic acid
2-[(4-Acetyl-5-methyl-furan-2-carbonyl)-amino]-benzoic acid
2-{[(4-acetyl-5-methylfuran-2-yl)carbonyl]amino}benzoic acid

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

A0170/0007650 [DBID]
BAS 00728706 [DBID]
BIM-0043249.P001 [DBID]
CBMicro_043363 [DBID]
MLS000030678 [DBID]
SMR000009485 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 425.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.7±3.0 kJ/mol
Flash Point: 211.3±28.7 °C
Index of Refraction: 1.627
Molar Refractivity: 74.9±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.34
ACD/LogD (pH 5.5): 0.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 9.73
ACD/LogD (pH 7.4): -0.29
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 97 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 58.9±3.0 dyne/cm
Molar Volume: 211.4±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) =  2.94

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  498.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  211.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.15E-010  (Modified Grain method)
    Subcooled liquid VP: 3.04E-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):  44.69
       log Kow used: 2.94 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1763.4 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 :   4.93E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.664E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.94  (KowWin est)
  Log Kaw used:  -14.696  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.636
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0593
   Biowin2 (Non-Linear Model)     :   0.9847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5007  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5557  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5618
   Biowin6 (MITI Non-Linear Model):   0.3371
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7866
 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):  4.05E-006 Pa (3.04E-008 mm Hg)
  Log Koa (Koawin est  ): 17.636
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.74 
       Octanol/air (Koa) model:  1.06E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.964 
       Mackay model           :  0.983 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.1760 E-12 cm3/molecule-sec
      Half-Life =     0.755 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.054 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.974 (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: 2.94 (estimated)

 Volatilization from Water:
    Henry LC:  4.93E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+013  hours   (8.387E+011 days)
    Half-Life from Model Lake : 2.196E+014  hours   (9.149E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               5.21  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.09  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       1.58e-008       18.1         1000       
   Water     13.1            900          1000       
   Soil      86.7            1.8e+003     1000       
   Sediment  0.261           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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