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ChemSpider 2D Image | N-(4-Methoxy-2-methylphenyl)-2-furamide | C13H13NO3

N-(4-Methoxy-2-methylphenyl)-2-furamide

  • Molecular FormulaC13H13NO3
  • Average mass231.247 Da
  • Monoisotopic mass231.089539 Da
  • ChemSpider ID1044633

More details:

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

2-Furancarboxamide, N-(4-methoxy-2-methylphenyl)- [ACD/Index Name]
N-(4-Methoxy-2-methylphenyl)-2-furamid [German] [ACD/IUPAC Name]
N-(4-Methoxy-2-methylphenyl)-2-furamide [ACD/IUPAC Name]
N-(4-Méthoxy-2-méthylphényl)-2-furamide [French] [ACD/IUPAC Name]
Furan-2-carboxylic acid (4-methoxy-2-methyl-phenyl)-amide
MFCD06003896
N-(4-methoxy-2-methylphenyl)furan-2-carboxamide

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

ZINC01052023 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 278.9±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 51.8±3.0 kJ/mol
    Flash Point: 122.5±25.9 °C
    Index of Refraction: 1.591
    Molar Refractivity: 64.6±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.79
    ACD/LogD (pH 5.5): 2.70
    ACD/BCF (pH 5.5): 66.61
    ACD/KOC (pH 5.5): 702.86
    ACD/LogD (pH 7.4): 2.70
    ACD/BCF (pH 7.4): 66.62
    ACD/KOC (pH 7.4): 703.01
    Polar Surface Area: 51 Å2
    Polarizability: 25.6±0.5 10-24cm3
    Surface Tension: 44.8±3.0 dyne/cm
    Molar Volume: 191.4±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) =  1.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  393.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  154.18  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.71E-007  (Modified Grain method)
    Subcooled liquid VP: 1.19E-005 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):  733.4
       log Kow used: 1.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  69.305 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.96E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.369E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.89  (KowWin est)
  Log Kaw used:  -8.488  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.378
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0342
   Biowin2 (Non-Linear Model)     :   0.9947
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5010  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7281  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4372
   Biowin6 (MITI Non-Linear Model):   0.2902
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5777
 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):  0.00159 Pa (1.19E-005 mm Hg)
  Log Koa (Koawin est  ): 10.378
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00189 
       Octanol/air (Koa) model:  0.00586 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0639 
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.319 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.2521 E-12 cm3/molecule-sec
      Half-Life =     0.159 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.909 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.7
      Log Koc:  2.365 

 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 = 0.753 (BCF = 5.659)
       log Kow used: 1.89 (estimated)

 Volatilization from Water:
    Henry LC:  7.96E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.119E+007  hours   (4.66E+005 days)
    Half-Life from Model Lake :  1.22E+008  hours   (5.084E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.16  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.06  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       0.000858        3.82         1000       
   Water     25.1            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.086           8.1e+003     0          
     Persistence Time: 1.36e+003 hr

    Click to predict properties on the Chemicalize site


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