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Search term: MF = 'C_{28}H_{25}NO_{2}'
ChemSpider 2D Image | N-[2-(2-Benzylphenoxy)ethyl]-1,2-dihydro-5-acenaphthylenecarboxamide | C28H25NO2

N-[2-(2-Benzylphenoxy)ethyl]-1,2-dihydro-5-acenaphthylenecarboxamide

  • Molecular FormulaC28H25NO2
  • Average mass407.504 Da
  • Monoisotopic mass407.188538 Da
  • ChemSpider ID4406550

More details:

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

5-Acenaphthylenecarboxamide, 1,2-dihydro-N-[2-[2-(phenylmethyl)phenoxy]ethyl]- [ACD/Index Name]
N-[2-(2-Benzylphenoxy)ethyl]-1,2-dihydro-5-acenaphthylencarboxamid [German] [ACD/IUPAC Name]
N-[2-(2-Benzylphenoxy)ethyl]-1,2-dihydro-5-acenaphthylenecarboxamide [ACD/IUPAC Name]
N-[2-(2-Benzylphénoxy)éthyl]-1,2-dihydro-5-acénaphtylènecarboxamide [French] [ACD/IUPAC Name]
N-[2-(2-benzylphenoxy)ethyl]-1,2-dihydroacenaphthylene-5-carboxamide
328281-09-0 [RN]
acenaphthen-5-yl-N-{2-[2-benzylphenoxy]ethyl}carboxamide
MFCD00331846

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

TimTec1_000368 [DBID]
ZINC03100886 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 641.3±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 94.7±3.0 kJ/mol
    Flash Point: 341.6±31.5 °C
    Index of Refraction: 1.661
    Molar Refractivity: 125.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 1
    ACD/LogP: 6.74
    ACD/LogD (pH 5.5): 5.89
    ACD/BCF (pH 5.5): 17722.45
    ACD/KOC (pH 5.5): 38254.30
    ACD/LogD (pH 7.4): 5.89
    ACD/BCF (pH 7.4): 17722.45
    ACD/KOC (pH 7.4): 38254.30
    Polar Surface Area: 38 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 52.3±3.0 dyne/cm
    Molar Volume: 339.6±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) =  6.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  586.43  (Adapted Stein & Brown method)
    Melting Pt (deg C):  252.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.47E-013  (Modified Grain method)
    Subcooled liquid VP: 1.66E-010 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):  0.00581
       log Kow used: 6.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0024492 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.57E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.048E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.65  (KowWin est)
  Log Kaw used:  -9.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.379
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0784
   Biowin2 (Non-Linear Model)     :   0.9894
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1334  (months      )
   Biowin4 (Primary Survey Model) :   3.4787  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0091
   Biowin6 (MITI Non-Linear Model):   0.0100
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8719
 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):  2.21E-008 Pa (1.66E-010 mm Hg)
  Log Koa (Koawin est  ): 16.379
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  136 
       Octanol/air (Koa) model:  5.87E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 273.3431 E-12 cm3/molecule-sec
      Half-Life =     0.039 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.174 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    10.705000 E-17 cm3/molecule-sec
      Half-Life =     0.107 Days (at 7E11 mol/cm3)
      Half-Life =      2.569 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.104E+006
      Log Koc:  6.959 

 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 = 4.417 (BCF = 2.612e+004)
       log Kow used: 6.65 (estimated)

 Volatilization from Water:
    Henry LC:  4.57E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.586E+008  hours   (1.078E+007 days)
    Half-Life from Model Lake : 2.821E+009  hours   (1.176E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              93.61  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.83  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       0.00666         0.688        1000       
   Water     1.77            1.44e+003    1000       
   Soil      32.8            2.88e+003    1000       
   Sediment  65.4            1.3e+004     0          
     Persistence Time: 4.53e+003 hr

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