ChemSpider 2D Image | N-[4-(Heptyloxy)phenyl]-2-(4-isopropylphenoxy)propanamide | C25H35NO3

N-[4-(Heptyloxy)phenyl]-2-(4-isopropylphenoxy)propanamide

  • Molecular FormulaC25H35NO3
  • Average mass397.550 Da
  • Monoisotopic mass397.261688 Da
  • ChemSpider ID4135160

More details:

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

N-[4-(Heptyloxy)phenyl]-2-(4-isopropylphenoxy)propanamid [German] [ACD/IUPAC Name]
N-[4-(Heptyloxy)phenyl]-2-(4-isopropylphenoxy)propanamide [ACD/IUPAC Name]
N-[4-(Heptyloxy)phényl]-2-(4-isopropylphénoxy)propanamide [French] [ACD/IUPAC Name]
Propanamide, N-[4-(heptyloxy)phenyl]-2-[4-(1-methylethyl)phenoxy]- [ACD/Index Name]
MFCD07142631
N-(4-heptoxyphenyl)-2-(4-propan-2-ylphenoxy)propanamide
N-(4-Heptyloxy-phenyl)-2-(4-isopropyl-phenoxy)-propionamide
N-(4-heptyloxyphenyl)-2-[4-(methylethyl)phenoxy]propanamide
N-[4-(heptyloxy)phenyl]-2-[4-(propan-2-yl)phenoxy]propanamide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 563.6±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.5 mmHg at 25°C
    Enthalpy of Vaporization: 84.7±3.0 kJ/mol
    Flash Point: 294.7±28.7 °C
    Index of Refraction: 1.543
    Molar Refractivity: 120.0±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 7.61
    ACD/LogD (pH 5.5): 7.12
    ACD/BCF (pH 5.5): 152881.95
    ACD/KOC (pH 5.5): 178868.33
    ACD/LogD (pH 7.4): 7.12
    ACD/BCF (pH 7.4): 152888.50
    ACD/KOC (pH 7.4): 178875.98
    Polar Surface Area: 48 Å2
    Polarizability: 47.6±0.5 10-24cm3
    Surface Tension: 38.8±3.0 dyne/cm
    Molar Volume: 380.9±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) =  7.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  527.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  225.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.81E-011  (Modified Grain method)
    Subcooled liquid VP: 5.38E-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):  0.0007945
       log Kow used: 7.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00073428 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.509E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.73  (KowWin est)
  Log Kaw used:  -8.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.920
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1953
   Biowin2 (Non-Linear Model)     :   0.9991
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3736  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8344  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3499
   Biowin6 (MITI Non-Linear Model):   0.1622
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8665
 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):  7.17E-007 Pa (5.38E-009 mm Hg)
  Log Koa (Koawin est  ): 15.920
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.18 
       Octanol/air (Koa) model:  2.04E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.993 
       Mackay model           :  0.997 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  65.3909 E-12 cm3/molecule-sec
      Half-Life =     0.164 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.963 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.995 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.541E+005
      Log Koc:  5.188 

 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 = 3.810 (BCF = 6463)
       log Kow used: 7.73 (estimated)

 Volatilization from Water:
    Henry LC:  1.58E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.389E+006  hours   (3.079E+005 days)
    Half-Life from Model Lake :  8.06E+007  hours   (3.358E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              94.00  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.22  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       0.035           3.93         1000       
   Water     1.82            900          1000       
   Soil      33              1.8e+003     1000       
   Sediment  65.2            8.1e+003     0          
     Persistence Time: 3.41e+003 hr

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