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Search term: MF = 'C_{20}H_{16}ClNO'
ChemSpider 2D Image | 2-(4-Chlorophenyl)-N-(1,2-dihydro-5-acenaphthylenyl)acetamide | C20H16ClNO

2-(4-Chlorophenyl)-N-(1,2-dihydro-5-acenaphthylenyl)acetamide

  • Molecular FormulaC20H16ClNO
  • Average mass321.800 Da
  • Monoisotopic mass321.092041 Da
  • ChemSpider ID774910

More details:

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

2-(4-Chlorophenyl)-N-(1,2-dihydro-5-acenaphthylenyl)acetamide [ACD/IUPAC Name]
2-(4-Chlorophényl)-N-(1,2-dihydro-5-acénaphtylényl)acétamide [French] [ACD/IUPAC Name]
2-(4-Chlorphenyl)-N-(1,2-dihydro-5-acenaphthylenyl)acetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, 4-chloro-N-(1,2-dihydro-5-acenaphthylenyl)- [ACD/Index Name]
2-(4-chlorophenyl)-N-(1,2-dihydroacenaphthylen-5-yl)acetamide
425648-13-1 [RN]
N-Acenaphthen-5-yl-2-(4-chloro-phenyl)-acetamide

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

ZINC00459784 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 577.0±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.8±30.1 °C
    Index of Refraction: 1.723
    Molar Refractivity: 95.3±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: 5.18
    ACD/LogD (pH 5.5): 4.93
    ACD/BCF (pH 5.5): 3317.18
    ACD/KOC (pH 5.5): 11527.84
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3317.52
    ACD/KOC (pH 7.4): 11529.03
    Polar Surface Area: 29 Å2
    Polarizability: 37.8±0.5 10-24cm3
    Surface Tension: 59.8±3.0 dyne/cm
    Molar Volume: 240.6±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) =  5.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.72  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.93  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.64E-010  (Modified Grain method)
    Subcooled liquid VP: 6.29E-008 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):  0.3044
       log Kow used: 5.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.78347 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.063E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.24  (KowWin est)
  Log Kaw used:  -7.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.380
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6767
   Biowin2 (Non-Linear Model)     :   0.4236
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1524  (months      )
   Biowin4 (Primary Survey Model) :   3.3550  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0649
   Biowin6 (MITI Non-Linear Model):   0.0059
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2452
 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):  8.39E-006 Pa (6.29E-008 mm Hg)
  Log Koa (Koawin est  ): 12.380
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.358 
       Octanol/air (Koa) model:  0.589 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 270.2887 E-12 cm3/molecule-sec
      Half-Life =     0.040 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    28.492 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): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.679E+005
      Log Koc:  5.428 

 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 = 3.337 (BCF = 2172)
       log Kow used: 5.24 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.934E+005  hours   (2.472E+004 days)
    Half-Life from Model Lake : 6.474E+006  hours   (2.697E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              83.98  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.26  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       0.0116          0.693        1000       
   Water     6.98            1.44e+003    1000       
   Soil      57.5            2.88e+003    1000       
   Sediment  35.6            1.3e+004     0          
     Persistence Time: 2.6e+003 hr

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