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ChemSpider 2D Image | MFCD00522683 | C13H11NO3

MFCD00522683

  • Molecular FormulaC13H11NO3
  • Average mass229.231 Da
  • Monoisotopic mass229.073898 Da
  • ChemSpider ID279415

More details:

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

2-Furancarboxamide, N-(3-acetylphenyl)- [ACD/Index Name]
60943-81-9 [RN]
Furan-2-carboxylic acid (3-acetyl-phenyl)-amide
MFCD00522683
N-(3-Acetylphenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-2-furamide [ACD/IUPAC Name]
N-(3-Acétylphényl)-2-furamide [French] [ACD/IUPAC Name]
N-(3-Acetylphenyl)-2-furancarboxamide
N-(3-acetylphenyl)-2-furylcarboxamide
N-(3-acetylphenyl)furan-2-carboxamide

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

AK-968/34563009 [DBID]
BAS 04333828 [DBID]
CBDivE_004261 [DBID]
MLS000035217 [DBID]
NSC241591 [DBID]
SMR000012800 [DBID]
ZINC00035893 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 296.7±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.7±3.0 kJ/mol
    Flash Point: 133.3±21.8 °C
    Index of Refraction: 1.608
    Molar Refractivity: 63.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.17
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 12.55
    ACD/KOC (pH 5.5): 212.82
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 12.55
    ACD/KOC (pH 7.4): 212.82
    Polar Surface Area: 59 Å2
    Polarizability: 25.0±0.5 10-24cm3
    Surface Tension: 50.2±3.0 dyne/cm
    Molar Volume: 182.6±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) =  1.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  404.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.56E-007  (Modified Grain method)
    Subcooled liquid VP: 6.57E-006 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):  1601
       log Kow used: 1.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1461.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.22E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.823E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.50  (KowWin est)
  Log Kaw used:  -10.042  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.542
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8554
   Biowin2 (Non-Linear Model)     :   0.8799
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6159  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7002  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3325
   Biowin6 (MITI Non-Linear Model):   0.1806
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8713
 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):  0.000876 Pa (6.57E-006 mm Hg)
  Log Koa (Koawin est  ): 11.542
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00342 
       Octanol/air (Koa) model:  0.0855 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.11 
       Mackay model           :  0.215 
       Octanol/air (Koa) model:  0.872 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  42.2550 E-12 cm3/molecule-sec
      Half-Life =     0.253 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.038 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.163 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.96
      Log Koc:  1.740 

 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 = -0.383 (BCF = 0.4139)
       log Kow used: 1.50 (estimated)

 Volatilization from Water:
    Henry LC:  2.22E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.993E+008  hours   (1.664E+007 days)
    Half-Life from Model Lake : 4.356E+009  hours   (1.815E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.88  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       2.94e-005       6.07         1000       
   Water     32.9            900          1000       
   Soil      67              1.8e+003     1000       
   Sediment  0.0831          8.1e+003     0          
     Persistence Time: 1.19e+003 hr

    Click to predict properties on the Chemicalize site


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