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ChemSpider 2D Image | N-(2-Furylmethyl)-4-(3-methylbutoxy)benzamide | C17H21NO3

N-(2-Furylmethyl)-4-(3-methylbutoxy)benzamide

  • Molecular FormulaC17H21NO3
  • Average mass287.353 Da
  • Monoisotopic mass287.152130 Da
  • ChemSpider ID4129679

More details:

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

Benzamide, N-(2-furanylmethyl)-4-(3-methylbutoxy)- [ACD/Index Name]
N-(2-Furylmethyl)-4-(3-methylbutoxy)benzamid [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-4-(3-methylbutoxy)benzamide [ACD/IUPAC Name]
N-(2-Furylméthyl)-4-(3-méthylbutoxy)benzamide [French] [ACD/IUPAC Name]
880565-16-2 [RN]
AC1NL56U
AGN-PC-0LJYJC
AKOS000500680
ARONIS011405
MCULE-7024568806
More...

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

AN-329/43386055 [DBID]
ZINC06730654 [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: 456.0±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.6±3.0 kJ/mol
    Flash Point: 229.6±25.9 °C
    Index of Refraction: 1.533
    Molar Refractivity: 81.8±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 4.22
    ACD/LogD (pH 5.5): 3.51
    ACD/BCF (pH 5.5): 271.73
    ACD/KOC (pH 5.5): 1922.94
    ACD/LogD (pH 7.4): 3.51
    ACD/BCF (pH 7.4): 271.73
    ACD/KOC (pH 7.4): 1922.94
    Polar Surface Area: 51 Å2
    Polarizability: 32.4±0.5 10-24cm3
    Surface Tension: 39.2±3.0 dyne/cm
    Molar Volume: 263.7±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) =  4.25

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  433.02  (Adapted Stein & Brown method)
    Melting Pt (deg C):  176.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.5E-008  (Modified Grain method)
    Subcooled liquid VP: 1.29E-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):  3.389
       log Kow used: 4.25 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2516 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.20E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.905E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.25  (KowWin est)
  Log Kaw used:  -8.531  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9528
   Biowin2 (Non-Linear Model)     :   0.9795
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4518  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7157  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2299
   Biowin6 (MITI Non-Linear Model):   0.1143
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5021
 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):  0.000172 Pa (1.29E-006 mm Hg)
  Log Koa (Koawin est  ): 12.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0174 
       Octanol/air (Koa) model:  1.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.387 
       Mackay model           :  0.583 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.3181 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.896 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.485 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.127E+004
      Log Koc:  4.052 

 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 = 2.575 (BCF = 375.9)
       log Kow used: 4.25 (estimated)

 Volatilization from Water:
    Henry LC:  7.2E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.378E+007  hours   (5.744E+005 days)
    Half-Life from Model Lake : 1.504E+008  hours   (6.266E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              42.58  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.16  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       0.000917        1.79         1000       
   Water     10.6            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  4.49            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

    Click to predict properties on the Chemicalize site


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