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ChemSpider 2D Image | 2-Methyl-N-undecyl-3-furamide | C17H29NO2

2-Methyl-N-undecyl-3-furamide

  • Molecular FormulaC17H29NO2
  • Average mass279.418 Da
  • Monoisotopic mass279.219818 Da
  • ChemSpider ID4176800

More details:

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

2-Methyl-N-undecyl-3-furamid [German] [ACD/IUPAC Name]
2-Methyl-N-undecyl-3-furamide [ACD/IUPAC Name]
2-Méthyl-N-undécyl-3-furamide [French] [ACD/IUPAC Name]
3-Furancarboxamide, 2-methyl-N-undecyl- [ACD/Index Name]
(2-methyl(3-furyl))-N-undecylcarboxamide
2-Methyl-furan-3-carboxylic acid undecylamide
2-methyl-N-undecylfuran-3-carboxamide
438617-96-0 [RN]
MFCD02605430

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

AK-968/12385351 [DBID]
MLS000550500 [DBID]
SMR000114776 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 398.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.9±3.0 kJ/mol
    Flash Point: 194.8±24.6 °C
    Index of Refraction: 1.479
    Molar Refractivity: 83.3±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 11
    #Rule of 5 Violations: 1
    ACD/LogP: 6.00
    ACD/LogD (pH 5.5): 5.69
    ACD/BCF (pH 5.5): 12500.33
    ACD/KOC (pH 5.5): 29796.45
    ACD/LogD (pH 7.4): 5.69
    ACD/BCF (pH 7.4): 12500.33
    ACD/KOC (pH 7.4): 29796.45
    Polar Surface Area: 42 Å2
    Polarizability: 33.0±0.5 10-24cm3
    Surface Tension: 34.0±3.0 dyne/cm
    Molar Volume: 293.9±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) =  6.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  413.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.61E-007  (Modified Grain method)
    Subcooled liquid VP: 3.91E-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):  0.114
       log Kow used: 6.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.43547 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.10E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.193E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.03  (KowWin est)
  Log Kaw used:  -5.429  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.459
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9878
   Biowin2 (Non-Linear Model)     :   0.9845
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7510  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8506  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5599
   Biowin6 (MITI Non-Linear Model):   0.5515
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4318
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  0.000521 Pa (3.91E-006 mm Hg)
  Log Koa (Koawin est  ): 11.459
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00575 
       Octanol/air (Koa) model:  0.0706 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.172 
       Mackay model           :  0.315 
       Octanol/air (Koa) model:  0.85 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  68.2246 E-12 cm3/molecule-sec
      Half-Life =     0.157 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.881 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.244 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.056E+004
      Log Koc:  4.485 

 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 = 2.445 (BCF = 278.4)
       log Kow used: 6.03 (estimated)

 Volatilization from Water:
    Henry LC:  9.1E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.076E+004  hours   (448.2 days)
    Half-Life from Model Lake : 1.175E+005  hours   (4895 days)

 Removal In Wastewater Treatment:
    Total removal:              92.28  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.51  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       0.148           3.76         1000       
   Water     7.15            360          1000       
   Soil      38.4            720          1000       
   Sediment  54.3            3.24e+003    0          
     Persistence Time: 1.01e+003 hr

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