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ChemSpider 2D Image | N-[3-(3-Methylbutoxy)phenyl]isonicotinamide | C17H20N2O2

N-[3-(3-Methylbutoxy)phenyl]isonicotinamide

  • Molecular FormulaC17H20N2O2
  • Average mass284.353 Da
  • Monoisotopic mass284.152466 Da
  • ChemSpider ID12575473

More details:

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

4-Pyridinecarboxamide, N-[3-(3-methylbutoxy)phenyl]- [ACD/Index Name]
N-[3-(3-Methylbutoxy)phenyl]isonicotinamid [German] [ACD/IUPAC Name]
N-[3-(3-Methylbutoxy)phenyl]isonicotinamide [ACD/IUPAC Name]
N-[3-(3-Méthylbutoxy)phényl]isonicotinamide [French] [ACD/IUPAC Name]
899536-98-2 [RN]
AGN-PC-01BB7Q
AKOS000502779
ARONIS013502
MCULE-3345113374
MFCD08108096
More...

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 361.6±22.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.7±3.0 kJ/mol
    Flash Point: 172.5±22.3 °C
    Index of Refraction: 1.582
    Molar Refractivity: 84.1±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 3.46
    ACD/LogD (pH 5.5): 2.91
    ACD/BCF (pH 5.5): 96.00
    ACD/KOC (pH 5.5): 912.21
    ACD/LogD (pH 7.4): 2.91
    ACD/BCF (pH 7.4): 96.32
    ACD/KOC (pH 7.4): 915.28
    Polar Surface Area: 51 Å2
    Polarizability: 33.3±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 251.9±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) =  3.48

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  447.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.15E-008  (Modified Grain method)
    Subcooled liquid VP: 5.83E-007 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):  16.04
       log Kow used: 3.48 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  56.883 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.94E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.683E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.48  (KowWin est)
  Log Kaw used:  -10.920  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.400
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7997
   Biowin2 (Non-Linear Model)     :   0.9066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2443  (months      )
   Biowin4 (Primary Survey Model) :   3.7013  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2693
   Biowin6 (MITI Non-Linear Model):   0.1020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0508
 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):  7.77E-005 Pa (5.83E-007 mm Hg)
  Log Koa (Koawin est  ): 14.400
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0386 
       Octanol/air (Koa) model:  61.7 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.582 
       Mackay model           :  0.755 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 151.0235 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.850 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.669 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2507
      Log Koc:  3.399 

 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 = 1.982 (BCF = 95.95)
       log Kow used: 3.48 (estimated)

 Volatilization from Water:
    Henry LC:  2.94E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.358E+009  hours   (1.399E+008 days)
    Half-Life from Model Lake : 3.663E+010  hours   (1.526E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              12.58  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.40  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       4.14e-006       1.7          1000       
   Water     9.24            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  0.756           1.3e+004     0          
     Persistence Time: 2.83e+003 hr

    Click to predict properties on the Chemicalize site


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