ChemSpider 2D Image | N-(3-Bromophenyl)cyclohexanecarboxamide | C13H16BrNO

N-(3-Bromophenyl)cyclohexanecarboxamide

  • Molecular FormulaC13H16BrNO
  • Average mass282.176 Da
  • Monoisotopic mass281.041504 Da
  • ChemSpider ID741973

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

Cyclohexanecarboxamide, N-(3-bromophenyl)- [ACD/Index Name]
N-(3-Bromophenyl)cyclohexanecarboxamide [ACD/IUPAC Name]
N-(3-Bromophényl)cyclohexanecarboxamide [French] [ACD/IUPAC Name]
N-(3-Bromphenyl)cyclohexancarboxamid [German] [ACD/IUPAC Name]
452365-99-0 [RN]
AC1LI5AL
AGN-PC-0JWZFC
CRWRDUYMNRPRFM-UHFFFAOYSA-N
CTK1D2227
Cyclohexanecarboxylic acid (3-bromo-phenyl)-amide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AO-548/14594437 [DBID]
ZINC00383579 [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: 425.7±28.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 68.0±3.0 kJ/mol
    Flash Point: 211.3±24.0 °C
    Index of Refraction: 1.603
    Molar Refractivity: 69.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.38
    ACD/LogD (pH 5.5): 4.05
    ACD/BCF (pH 5.5): 704.06
    ACD/KOC (pH 5.5): 3801.19
    ACD/LogD (pH 7.4): 4.05
    ACD/BCF (pH 7.4): 704.06
    ACD/KOC (pH 7.4): 3801.20
    Polar Surface Area: 29 Å2
    Polarizability: 27.4±0.5 10-24cm3
    Surface Tension: 50.7±3.0 dyne/cm
    Molar Volume: 201.2±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) =  4.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  399.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  152.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.22E-007  (Modified Grain method)
    Subcooled liquid VP: 8.4E-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):  3.588
       log Kow used: 4.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  36.292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.47E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.367E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.26  (KowWin est)
  Log Kaw used:  -6.738  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.998
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7130
   Biowin2 (Non-Linear Model)     :   0.5038
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3854  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3100
   Biowin6 (MITI Non-Linear Model):   0.1546
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6741
 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):  0.00112 Pa (8.4E-006 mm Hg)
  Log Koa (Koawin est  ): 10.998
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00268 
       Octanol/air (Koa) model:  0.0244 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0882 
       Mackay model           :  0.176 
       Octanol/air (Koa) model:  0.662 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.2175 E-12 cm3/molecule-sec
      Half-Life =     0.461 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.528 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.132 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1440
      Log Koc:  3.158 

 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 = 2.580 (BCF = 379.9)
       log Kow used: 4.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.47E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   2.2E+005  hours   (9168 days)
    Half-Life from Model Lake :   2.4E+006  hours   (1E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              43.12  percent
    Total biodegradation:        0.42  percent
    Total sludge adsorption:    42.69  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       0.032           11.1         1000       
   Water     11              900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  4.75            8.1e+003     0          
     Persistence Time: 1.83e+003 hr

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