ChemSpider 2D Image | N-(2,3-Dimethylphenyl)-5-[(2-isopropyl-5-methylphenoxy)methyl]-2-furamide | C24H27NO3

N-(2,3-Dimethylphenyl)-5-[(2-isopropyl-5-methylphenoxy)methyl]-2-furamide

  • Molecular FormulaC24H27NO3
  • Average mass377.476 Da
  • Monoisotopic mass377.199097 Da
  • ChemSpider ID865652

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

2-Furancarboxamide, N-(2,3-dimethylphenyl)-5-[[5-methyl-2-(1-methylethyl)phenoxy]methyl]- [ACD/Index Name]
N-(2,3-Dimethylphenyl)-5-[(2-isopropyl-5-methylphenoxy)methyl]-2-furamid [German] [ACD/IUPAC Name]
N-(2,3-Dimethylphenyl)-5-[(2-isopropyl-5-methylphenoxy)methyl]-2-furamide [ACD/IUPAC Name]
N-(2,3-Diméthylphényl)-5-[(2-isopropyl-5-méthylphénoxy)méthyl]-2-furamide [French] [ACD/IUPAC Name]
5-(2-Isopropyl-5-methyl-phenoxymethyl)-furan-2-carboxylic acid (2,3-dimethyl-phenyl)-amide
515832-50-5 [RN]
AC1LJJAF
AGN-PC-0JZ754
AKOS003796643
MCULE-5164716180
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AK-968/41926643 [DBID]
ZINC00657074 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 470.2±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 73.3±3.0 kJ/mol
    Flash Point: 238.2±28.7 °C
    Index of Refraction: 1.590
    Molar Refractivity: 113.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 1
    ACD/LogP: 6.67
    ACD/LogD (pH 5.5): 5.86
    ACD/BCF (pH 5.5): 16648.90
    ACD/KOC (pH 5.5): 36580.46
    ACD/LogD (pH 7.4): 5.86
    ACD/BCF (pH 7.4): 16649.57
    ACD/KOC (pH 7.4): 36581.94
    Polar Surface Area: 51 Å2
    Polarizability: 44.8±0.5 10-24cm3
    Surface Tension: 43.1±3.0 dyne/cm
    Molar Volume: 334.7±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) =  6.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  528.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  226.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.57E-011  (Modified Grain method)
    Subcooled liquid VP: 5.1E-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):  0.02382
       log Kow used: 6.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0015584 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.444E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.15  (KowWin est)
  Log Kaw used:  -9.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.357
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1286
   Biowin2 (Non-Linear Model)     :   0.9926
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9532  (months      )
   Biowin4 (Primary Survey Model) :   3.3115  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0365
   Biowin6 (MITI Non-Linear Model):   0.0162
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6804
 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):  6.8E-007 Pa (5.1E-009 mm Hg)
  Log Koa (Koawin est  ): 15.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.41 
       Octanol/air (Koa) model:  558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.994 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4102 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.258E+005
      Log Koc:  5.100 

 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 = 4.032 (BCF = 1.076e+004)
       log Kow used: 6.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.52E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.484E+007  hours   (3.118E+006 days)
    Half-Life from Model Lake : 8.164E+008  hours   (3.402E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              92.70  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.93  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       0.00576         1.24         1000       
   Water     2.28            1.44e+003    1000       
   Soil      43.1            2.88e+003    1000       
   Sediment  54.6            1.3e+004     0          
     Persistence Time: 4.75e+003 hr

    Click to predict properties on the Chemicalize site


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