ChemSpider 2D Image | N-Heptyl-4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide | C19H27NO2

N-Heptyl-4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide

  • Molecular FormulaC19H27NO2
  • Average mass301.423 Da
  • Monoisotopic mass301.204193 Da
  • ChemSpider ID3472413

More details:

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

Benzamide, N-heptyl-4-(3-hydroxy-3-methyl-1-butyn-1-yl)- [ACD/Index Name]
N-Heptyl-4-(3-hydroxy-3-methyl-1-butyn-1-yl)benzamide [ACD/IUPAC Name]
N-Heptyl-4-(3-hydroxy-3-méthyl-1-butyn-1-yl)benzamide [French] [ACD/IUPAC Name]
309726-89-4 [RN]
63992-44-9 [RN]
N-heptyl[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]carboxamide
N-heptyl-4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzamide
N-heptyl-4-(3-hydroxy-3-methylbut-1-ynyl)benzamide
N-Heptyl-4-(3-hydroxy-3-methyl-but-1-ynyl)-benzamide

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

A2225/0093717 [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: 467.5±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 76.9±3.0 kJ/mol
    Flash Point: 236.6±24.6 °C
    Index of Refraction: 1.539
    Molar Refractivity: 90.3±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.85
    ACD/LogD (pH 5.5): 4.57
    ACD/BCF (pH 5.5): 1757.85
    ACD/KOC (pH 5.5): 7317.38
    ACD/LogD (pH 7.4): 4.57
    ACD/BCF (pH 7.4): 1757.85
    ACD/KOC (pH 7.4): 7317.37
    Polar Surface Area: 49 Å2
    Polarizability: 35.8±0.5 10-24cm3
    Surface Tension: 45.0±5.0 dyne/cm
    Molar Volume: 288.3±5.0 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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  464.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  196.10  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-011  (Modified Grain method)
    Subcooled liquid VP: 2.2E-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):  2.228
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.933 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Propargyl Alc-hindered

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.52E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.213E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -10.987  (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)         :   0.7387
   Biowin2 (Non-Linear Model)     :   0.8235
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5651  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7339  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3402
   Biowin6 (MITI Non-Linear Model):   0.1448
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8482
 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):  2.93E-007 Pa (2.2E-009 mm Hg)
  Log Koa (Koawin est  ): 15.357
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  10.2 
       Octanol/air (Koa) model:  558 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  46.2262 E-12 cm3/molecule-sec
      Half-Life =     0.231 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.777 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
      Half-Life =    31.833 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2093
      Log Koc:  3.321 

 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 = 2.666 (BCF = 463.1)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  2.52E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.034E+009  hours   (1.681E+008 days)
    Half-Life from Model Lake :   4.4E+010  hours   (1.834E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              49.06  percent
    Total biodegradation:        0.47  percent
    Total sludge adsorption:    48.59  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       0.000918        5.51         1000       
   Water     10.3            900          1000       
   Soil      83.9            1.8e+003     1000       
   Sediment  5.76            8.1e+003     0          
     Persistence Time: 1.95e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement