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ChemSpider 2D Image | N-(4-Chlorophenyl)-N-(2-hydroxybenzyl)-2-furamide | C18H14ClNO3

N-(4-Chlorophenyl)-N-(2-hydroxybenzyl)-2-furamide

  • Molecular FormulaC18H14ClNO3
  • Average mass327.762 Da
  • Monoisotopic mass327.066223 Da
  • ChemSpider ID2259007

More details:

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

2-Furancarboxamide, N-(4-chlorophenyl)-N-[(2-hydroxyphenyl)methyl]- [ACD/Index Name]
N-(4-Chlorophenyl)-N-(2-hydroxybenzyl)-2-furamide [ACD/IUPAC Name]
N-(4-Chlorophényl)-N-(2-hydroxybenzyl)-2-furamide [French] [ACD/IUPAC Name]
N-(4-Chlorphenyl)-N-(2-hydroxybenzyl)-2-furamid [German] [ACD/IUPAC Name]
874584-71-1 [RN]
Furan-2-carboxylic acid (4-chloro-phenyl)-(2-hydroxy-benzyl)-amide
MFCD07178657 [MDL number]
N-(4-chlorophenyl)-N-(2-hydroxybenzyl)furan-2-carboxamide
N-(4-chlorophenyl)-N-[(2-hydroxyphenyl)methyl]furan-2-carboxamide

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

ZINC04840308 [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: 520.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.3±3.0 kJ/mol
    Flash Point: 268.4±30.1 °C
    Index of Refraction: 1.662
    Molar Refractivity: 89.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.03
    ACD/LogD (pH 5.5): 3.40
    ACD/BCF (pH 5.5): 226.60
    ACD/KOC (pH 5.5): 1688.43
    ACD/LogD (pH 7.4): 3.40
    ACD/BCF (pH 7.4): 224.76
    ACD/KOC (pH 7.4): 1674.76
    Polar Surface Area: 54 Å2
    Polarizability: 35.3±0.5 10-24cm3
    Surface Tension: 59.0±3.0 dyne/cm
    Molar Volume: 240.7±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) =  3.52

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  467.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.24  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.32E-010  (Modified Grain method)
    Subcooled liquid VP: 2.81E-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):  31.51
       log Kow used: 3.52 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.512 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.913E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.52  (KowWin est)
  Log Kaw used:  -11.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.718
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7350
   Biowin2 (Non-Linear Model)     :   0.4847
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2704  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4546  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0312
   Biowin6 (MITI Non-Linear Model):   0.0101
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1104
 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):  3.75E-006 Pa (2.81E-008 mm Hg)
  Log Koa (Koawin est  ): 14.718
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.801 
       Octanol/air (Koa) model:  128 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.967 
       Mackay model           :  0.985 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.1173 E-12 cm3/molecule-sec
      Half-Life =     0.126 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.976 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.817E+004
      Log Koc:  4.450 

 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 = 2.011 (BCF = 102.6)
       log Kow used: 3.52 (estimated)

 Volatilization from Water:
    Henry LC:  1.55E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.839E+009  hours   (2.849E+008 days)
    Half-Life from Model Lake :  7.46E+010  hours   (3.108E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              13.49  percent
    Total biodegradation:        0.19  percent
    Total sludge adsorption:    13.31  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       4.85e-005       3.02         1000       
   Water     11.6            900          1000       
   Soil      87.5            1.8e+003     1000       
   Sediment  0.879           8.1e+003     0          
     Persistence Time: 1.84e+003 hr

    Click to predict properties on the Chemicalize site


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