ChemSpider 2D Image | (2E)-3-(4-Bromophenyl)-N,N-dicyclohexylacrylamide | C21H28BrNO

(2E)-3-(4-Bromophenyl)-N,N-dicyclohexylacrylamide

  • Molecular FormulaC21H28BrNO
  • Average mass390.357 Da
  • Monoisotopic mass389.135406 Da
  • ChemSpider ID1378561

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Bromophenyl)-N,N-dicyclohexylacrylamide [ACD/IUPAC Name]
(2E)-3-(4-Bromophényl)-N,N-dicyclohexylacrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Bromphenyl)-N,N-dicyclohexylacrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(4-bromophenyl)-N,N-dicyclohexyl-, (2E)- [ACD/Index Name]
(2E)-3-(4-bromophenyl)-N,N-dicyclohexylprop-2-enamide
(E)-3-(4-bromophenyl)-N,N-dicyclohexylprop-2-enamide
3-(4-Bromophenyl)-N,N-dicyclohexylacrylamide [ACD/IUPAC Name]
3-(4-Bromo-phenyl)-N,N-dicyclohexyl-acrylamide
573993-88-1 [RN]

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

AK-968/11845312 [DBID]
ZINC02081522 [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: 534.5±29.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.1±3.0 kJ/mol
    Flash Point: 277.1±24.3 °C
    Index of Refraction: 1.587
    Molar Refractivity: 103.7±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 6.55
    ACD/LogD (pH 5.5): 5.38
    ACD/BCF (pH 5.5): 7268.14
    ACD/KOC (pH 5.5): 20211.46
    ACD/LogD (pH 7.4): 5.38
    ACD/BCF (pH 7.4): 7268.14
    ACD/KOC (pH 7.4): 20211.46
    Polar Surface Area: 20 Å2
    Polarizability: 41.1±0.5 10-24cm3
    Surface Tension: 47.8±5.0 dyne/cm
    Molar Volume: 308.7±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) =  6.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  460.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.57  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.5E-009  (Modified Grain method)
    Subcooled liquid VP: 2.64E-007 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):  0.004256
       log Kow used: 6.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.30081 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.68E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.845E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.93  (KowWin est)
  Log Kaw used:  -7.163  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.093
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6615
   Biowin2 (Non-Linear Model)     :   0.1793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1463  (months      )
   Biowin4 (Primary Survey Model) :   3.3365  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1116
   Biowin6 (MITI Non-Linear Model):   0.0239
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3818
 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):  3.52E-005 Pa (2.64E-007 mm Hg)
  Log Koa (Koawin est  ): 14.093
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0852 
       Octanol/air (Koa) model:  30.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.755 
       Mackay model           :  0.872 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  74.0917 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  76.7517 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    1.732 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    1.672 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.050000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =     1.091 Days (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =    13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.813 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.565E+004
      Log Koc:  4.409 

 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 = 4.635 (BCF = 4.312e+004)
       log Kow used: 6.93 (estimated)

 Volatilization from Water:
    Henry LC:  1.68E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.886E+005  hours   (2.869E+004 days)
    Half-Life from Model Lake : 7.512E+006  hours   (3.13E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              93.81  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.03  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       0.0113          3.06         1000       
   Water     1.43            1.44e+003    1000       
   Soil      38.7            2.88e+003    1000       
   Sediment  59.9            1.3e+004     0          
     Persistence Time: 5.41e+003 hr

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