ChemSpider 2D Image | N-(6-Methyl-2-heptanyl)-4-phenoxybutanamide | C18H29NO2

N-(6-Methyl-2-heptanyl)-4-phenoxybutanamide

  • Molecular FormulaC18H29NO2
  • Average mass291.428 Da
  • Monoisotopic mass291.219818 Da
  • ChemSpider ID2188445

More details:

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

Butanamide, N-(1,5-dimethylhexyl)-4-phenoxy- [ACD/Index Name]
N-(6-Methyl-2-heptanyl)-4-phenoxybutanamid [German] [ACD/IUPAC Name]
N-(6-Methyl-2-heptanyl)-4-phenoxybutanamide [ACD/IUPAC Name]
N-(6-Méthyl-2-heptanyl)-4-phénoxybutanamide [French] [ACD/IUPAC Name]
432509-08-5 [RN]
MFCD03405528
N-(1,5-dimethylhexyl)-4-phenoxybutanamide
N-(1,5-Dimethyl-hexyl)-4-phenoxy-butyramide
N-(6-methylheptan-2-yl)-4-phenoxybutanamide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 455.5±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.5±3.0 kJ/mol
    Flash Point: 229.3±24.0 °C
    Index of Refraction: 1.491
    Molar Refractivity: 87.4±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 10
    #Rule of 5 Violations: 0
    ACD/LogP: 4.55
    ACD/LogD (pH 5.5): 4.17
    ACD/BCF (pH 5.5): 875.97
    ACD/KOC (pH 5.5): 4444.63
    ACD/LogD (pH 7.4): 4.17
    ACD/BCF (pH 7.4): 875.97
    ACD/KOC (pH 7.4): 4444.63
    Polar Surface Area: 38 Å2
    Polarizability: 34.7±0.5 10-24cm3
    Surface Tension: 34.2±3.0 dyne/cm
    Molar Volume: 301.7±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) =  4.82

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  420.04  (Adapted Stein & Brown method)
    Melting Pt (deg C):  155.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-007  (Modified Grain method)
    Subcooled liquid VP: 2.7E-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):  1.057
       log Kow used: 4.82 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2008 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.36E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.535E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.82  (KowWin est)
  Log Kaw used:  -7.255  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.075
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0790
   Biowin2 (Non-Linear Model)     :   0.9963
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4648  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4044
   Biowin6 (MITI Non-Linear Model):   0.3446
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2272
 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):  0.00036 Pa (2.7E-006 mm Hg)
  Log Koa (Koawin est  ): 12.075
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00833 
       Octanol/air (Koa) model:  0.292 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.231 
       Mackay model           :  0.4 
       Octanol/air (Koa) model:  0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.5332 E-12 cm3/molecule-sec
      Half-Life =     0.166 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.989 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.525E+004
      Log Koc:  4.402 

 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 = 3.010 (BCF = 1023)
       log Kow used: 4.82 (estimated)

 Volatilization from Water:
    Henry LC:  1.36E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.349E+005  hours   (3.062E+004 days)
    Half-Life from Model Lake : 8.018E+006  hours   (3.341E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              71.19  percent
    Total biodegradation:        0.63  percent
    Total sludge adsorption:    70.56  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       0.0109          3.98         1000       
   Water     9.28            900          1000       
   Soil      76.4            1.8e+003     1000       
   Sediment  14.3            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

    Click to predict properties on the Chemicalize site


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