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Search term: BKWOSDQVFGPKFT (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-{[(2,5-Dimethyl-3-furoyl)amino]methyl}-5-methyl-2-furoic acid | C14H15NO5

4-{[(2,5-Dimethyl-3-furoyl)amino]methyl}-5-methyl-2-furoic acid

  • Molecular FormulaC14H15NO5
  • Average mass277.273 Da
  • Monoisotopic mass277.095032 Da
  • ChemSpider ID738267

More details:

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

2-Furancarboxylic acid, 4-[[[(2,5-dimethyl-3-furanyl)carbonyl]amino]methyl]-5-methyl- [ACD/Index Name]
4-([(2,5-DIMETHYL-FURAN-3-CARBONYL)-AMINO]-METHYL)-5-METHYL-FURAN-2-CARBOXYLIC ACID
4-{[(2,5-Dimethyl-3-furoyl)amino]methyl}-5-methyl-2-furoesäure [German] [ACD/IUPAC Name]
4-{[(2,5-Dimethyl-3-furoyl)amino]methyl}-5-methyl-2-furoic acid [ACD/IUPAC Name]
4-{[(2,5-DIMETHYLFURAN-3-YL)FORMAMIDO]METHYL}-5-METHYLFURAN-2-CARBOXYLIC ACID
430448-79-6 [RN]
Acide 4-{[(2,5-diméthyl-3-furoyl)amino]méthyl}-5-méthyl-2-furoïque [French] [ACD/IUPAC Name]
[430448-79-6] [RN]
4-(((2,5-DIMETHYL-FURAN-3-CARBONYL)-AMINO)-METHYL)-5-METHYL-FURAN-2-CARBOXYLIC ACID
4-((2,5-dimethylfuran-3-carboxamido)methyl)-5-methylfuran-2-carboxylic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 03269083 [DBID]
MFCD02906335 [DBID]
MLS000062602 [DBID]
SMR000071138 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 456.2±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 75.5±3.0 kJ/mol
Flash Point: 229.7±28.7 °C
Index of Refraction: 1.561
Molar Refractivity: 70.4±0.3 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.11
ACD/LogD (pH 5.5): 0.32
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.85
ACD/LogD (pH 7.4): -0.67
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 93 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 49.1±3.0 dyne/cm
Molar Volume: 217.4±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) =  2.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.85E-009  (Modified Grain method)
    Subcooled liquid VP: 1.85E-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):  52.58
       log Kow used: 2.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  257.79 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 :   1.06E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.978E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.93  (KowWin est)
  Log Kaw used:  -12.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.293
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1666
   Biowin2 (Non-Linear Model)     :   0.9973
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3955  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4553  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4760
   Biowin6 (MITI Non-Linear Model):   0.2477
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7797
 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):  2.47E-005 Pa (1.85E-007 mm Hg)
  Log Koa (Koawin est  ): 15.293
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.122 
       Octanol/air (Koa) model:  482 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.815 
       Mackay model           :  0.907 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.5433 E-12 cm3/molecule-sec
      Half-Life =     0.109 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.302 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.861 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  343.2
      Log Koc:  2.536 

 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: 2.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.197E+010  hours   (3.832E+009 days)
    Half-Life from Model Lake : 1.003E+012  hours   (4.181E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               5.14  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.02  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       5.94e-007       2.6          1000       
   Water     13.1            900          1000       
   Soil      86.6            1.8e+003     1000       
   Sediment  0.256           8.1e+003     0          
     Persistence Time: 1.77e+003 hr

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