ChemSpider 2D Image | N-[2-(Phenylethynyl)phenyl]undecanamide | C25H31NO

N-[2-(Phenylethynyl)phenyl]undecanamide

  • Molecular FormulaC25H31NO
  • Average mass361.520 Da
  • Monoisotopic mass361.240570 Da
  • ChemSpider ID1683273

More details:

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

N-[2-(Phenylethinyl)phenyl]undecanamid [German] [ACD/IUPAC Name]
N-[2-(Phenylethynyl)phenyl]undecanamide [ACD/IUPAC Name]
N-[2-(Phényléthynyl)phényl]undécanamide [French] [ACD/IUPAC Name]
Undecanamide, N-[2-(2-phenylethynyl)phenyl]- [ACD/Index Name]
418779-42-7 [RN]
N-[2-(2-phenylethynyl)phenyl]undecanamide
Undecanoic acid (2-phenylethynyl-phenyl)-amide

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 542.3±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 82.0±3.0 kJ/mol
    Flash Point: 333.3±10.3 °C
    Index of Refraction: 1.562
    Molar Refractivity: 113.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 12
    #Rule of 5 Violations: 1
    ACD/LogP: 8.43
    ACD/LogD (pH 5.5): 8.38
    ACD/BCF (pH 5.5): 1000000.00
    ACD/KOC (pH 5.5): 864877.31
    ACD/LogD (pH 7.4): 8.38
    ACD/BCF (pH 7.4): 1000000.00
    ACD/KOC (pH 7.4): 864880.13
    Polar Surface Area: 29 Å2
    Polarizability: 45.0±0.5 10-24cm3
    Surface Tension: 45.4±5.0 dyne/cm
    Molar Volume: 349.5±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) =  6.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  526.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.81  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.3E-011  (Modified Grain method)
    Subcooled liquid VP: 5.95E-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):  0.005692
       log Kow used: 6.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0002997 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.55E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.594E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.99  (KowWin est)
  Log Kaw used:  -7.456  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.446
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0221
   Biowin2 (Non-Linear Model)     :   0.9854
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6664  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.8055  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2823
   Biowin6 (MITI Non-Linear Model):   0.1131
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5359
 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):  7.93E-007 Pa (5.95E-009 mm Hg)
  Log Koa (Koawin est  ): 14.446
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.78 
       Octanol/air (Koa) model:  68.5 
   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 =  49.6517 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.585 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.432000 E-17 cm3/molecule-sec
      Half-Life =     2.653 Days (at 7E11 mol/cm3)
      Half-Life =     63.667 Hrs
   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    :  1.267E+006
      Log Koc:  6.103 

 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 = 3.180 (BCF = 1514)
       log Kow used: 6.99 (estimated)

 Volatilization from Water:
    Henry LC:  8.55E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.302E+006  hours   (5.425E+004 days)
    Half-Life from Model Lake :  1.42E+007  hours   (5.918E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.84  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.06  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       0.0524          4.78         1000       
   Water     2.06            900          1000       
   Soil      32.1            1.8e+003     1000       
   Sediment  65.8            8.1e+003     0          
     Persistence Time: 3.22e+003 hr

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