ChemSpider 2D Image | 2-(4-Bromophenyl)-N-cyclopentylacetamide | C13H16BrNO

2-(4-Bromophenyl)-N-cyclopentylacetamide

  • Molecular FormulaC13H16BrNO
  • Average mass282.176 Da
  • Monoisotopic mass281.041504 Da
  • ChemSpider ID764790

More details:

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

2-(4-Bromophenyl)-N-cyclopentylacetamide [ACD/IUPAC Name]
2-(4-Bromophényl)-N-cyclopentylacétamide [French] [ACD/IUPAC Name]
2-(4-Bromphenyl)-N-cyclopentylacetamid [German] [ACD/IUPAC Name]
Benzeneacetamide, 4-bromo-N-cyclopentyl- [ACD/Index Name]
2-(4-Bromo-phenyl)-N-cyclopentyl-acetamide
349419-04-1 [RN]
AC1LGRW7
AGN-PC-0JXEZL
AKOS001062429
CHEMBL1812122
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/14129146 [DBID]
ZINC00444233 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 453.4±24.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.1 mmHg at 25°C
    Enthalpy of Vaporization: 71.3±3.0 kJ/mol
    Flash Point: 228.0±22.9 °C
    Index of Refraction: 1.585
    Molar Refractivity: 68.6±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.81
    ACD/LogD (pH 5.5): 3.23
    ACD/BCF (pH 5.5): 167.02
    ACD/KOC (pH 5.5): 1357.29
    ACD/LogD (pH 7.4): 3.23
    ACD/BCF (pH 7.4): 167.02
    ACD/KOC (pH 7.4): 1357.29
    Polar Surface Area: 29 Å2
    Polarizability: 27.2±0.5 10-24cm3
    Surface Tension: 47.4±5.0 dyne/cm
    Molar Volume: 204.7±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) =  3.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  398.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.45E-007  (Modified Grain method)
    Subcooled liquid VP: 8.91E-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):  11.21
       log Kow used: 3.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  163.85 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.08E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.474E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.68  (KowWin est)
  Log Kaw used:  -7.355  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.035
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7677
   Biowin2 (Non-Linear Model)     :   0.6439
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3105  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2346
   Biowin6 (MITI Non-Linear Model):   0.1130
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6759
 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):  0.00119 Pa (8.91E-006 mm Hg)
  Log Koa (Koawin est  ): 11.035
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00253 
       Octanol/air (Koa) model:  0.0266 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0836 
       Mackay model           :  0.168 
       Octanol/air (Koa) model:  0.68 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  19.0148 E-12 cm3/molecule-sec
      Half-Life =     0.563 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.750 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.126 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1271
      Log Koc:  3.104 

 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 = 2.134 (BCF = 136)
       log Kow used: 3.68 (estimated)

 Volatilization from Water:
    Henry LC:  1.08E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.107E+005  hours   (3.794E+004 days)
    Half-Life from Model Lake : 9.935E+006  hours   (4.139E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              17.82  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    17.59  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       0.00863         13.5         1000       
   Water     11.5            900          1000       
   Soil      87.3            1.8e+003     1000       
   Sediment  1.27            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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