ChemSpider 2D Image | N-{3-[(5-Methyl-1,2-oxazol-3-yl)carbamoyl]phenyl}-2-furamide | C16H13N3O4

N-{3-[(5-Methyl-1,2-oxazol-3-yl)carbamoyl]phenyl}-2-furamide

  • Molecular FormulaC16H13N3O4
  • Average mass311.292 Da
  • Monoisotopic mass311.090607 Da
  • ChemSpider ID781712

More details:

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

2-Furancarboxamide, N-[3-[[(5-methyl-3-isoxazolyl)amino]carbonyl]phenyl]- [ACD/Index Name]
N-{3-[(5-Methyl-1,2-oxazol-3-yl)carbamoyl]phenyl}-2-furamid [German] [ACD/IUPAC Name]
N-{3-[(5-Methyl-1,2-oxazol-3-yl)carbamoyl]phenyl}-2-furamide [ACD/IUPAC Name]
N-{3-[(5-Méthyl-1,2-oxazol-3-yl)carbamoyl]phényl}-2-furamide [French] [ACD/IUPAC Name]
[3-(2-furylcarbonylamino)phenyl]-N-(5-methylisoxazol-3-yl)carboxamide
Furan-2-carboxylic acid [3-(5-methyl-isoxazol-3-ylcarbamoyl)-phenyl]-amide
MFCD03624455
N-(3-{[(5-methyl-3-isoxazolyl)amino]carbonyl}phenyl)-2-furamide
N-(3-{[(5-methylisoxazol-3-yl)amino]carbonyl}phenyl)-2-furamide
N-[3-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]furan-2-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 06636781 [DBID]
ZINC00470511 [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: 366.6±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.3±3.0 kJ/mol
Flash Point: 175.5±27.9 °C
Index of Refraction: 1.669
Molar Refractivity: 82.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.45
ACD/LogD (pH 5.5): 1.77
ACD/BCF (pH 5.5): 13.02
ACD/KOC (pH 5.5): 218.50
ACD/LogD (pH 7.4): 1.77
ACD/BCF (pH 7.4): 13.02
ACD/KOC (pH 7.4): 218.49
Polar Surface Area: 97 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 222.3±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) =  1.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  547.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  234.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.45E-012  (Modified Grain method)
    Subcooled liquid VP: 1.72E-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):  821.6
       log Kow used: 1.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  28.783 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.09E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.711E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.30  (KowWin est)
  Log Kaw used:  -12.682  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.982
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0743
   Biowin2 (Non-Linear Model)     :   0.9895
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3280  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7409  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1465
   Biowin6 (MITI Non-Linear Model):   0.0316
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4349
 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):  2.29E-007 Pa (1.72E-009 mm Hg)
  Log Koa (Koawin est  ): 13.982
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  13.1 
       Octanol/air (Koa) model:  23.6 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 193.5690 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.663 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2270
      Log Koc:  3.356 

 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 = 0.299 (BCF = 1.992)
       log Kow used: 1.30 (estimated)

 Volatilization from Water:
    Henry LC:  5.09E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.029E+011  hours   (8.456E+009 days)
    Half-Life from Model Lake : 2.214E+012  hours   (9.225E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.93  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       4.97e-005       1.33         1000       
   Water     36.5            900          1000       
   Soil      63.4            1.8e+003     1000       
   Sediment  0.084           8.1e+003     0          
     Persistence Time: 1.12e+003 hr

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