ChemSpider 2D Image | (2E)-3-(3-Bromo-4-methoxyphenyl)-N-cyclohexyl-N-methylacrylamide | C17H22BrNO2

(2E)-3-(3-Bromo-4-methoxyphenyl)-N-cyclohexyl-N-methylacrylamide

  • Molecular FormulaC17H22BrNO2
  • Average mass352.266 Da
  • Monoisotopic mass351.083374 Da
  • ChemSpider ID1005056

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(3-Brom-4-methoxyphenyl)-N-cyclohexyl-N-methylacrylamid [German] [ACD/IUPAC Name]
(2E)-3-(3-Bromo-4-methoxyphenyl)-N-cyclohexyl-N-methylacrylamide [ACD/IUPAC Name]
(2E)-3-(3-Bromo-4-méthoxyphényl)-N-cyclohexyl-N-méthylacrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 3-(3-bromo-4-methoxyphenyl)-N-cyclohexyl-N-methyl-, (2E)- [ACD/Index Name]
(2E)-3-(3-bromo-4-methoxyphenyl)-N-cyclohexyl-N-methylprop-2-enamide
(E)-3-(3-bromo-4-methoxyphenyl)-N-cyclohexyl-N-methylacrylamide
(E)-3-(3-BROMO-4-METHOXYPHENYL)-N-CYCLOHEXYL-N-METHYLPROP-2-ENAMIDE
302574-18-1 [RN]

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

BIM-0001222.P001 [DBID]
ZINC00951594 [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: 503.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.3±3.0 kJ/mol
Flash Point: 258.5±28.7 °C
Index of Refraction: 1.579
Molar Refractivity: 89.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.82
ACD/BCF (pH 5.5): 468.17
ACD/KOC (pH 5.5): 2838.42
ACD/LogD (pH 7.4): 3.82
ACD/BCF (pH 7.4): 468.17
ACD/KOC (pH 7.4): 2838.43
Polar Surface Area: 30 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 47.2±5.0 dyne/cm
Molar Volume: 267.7±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) =  4.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  421.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  157.56  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.1E-007  (Modified Grain method)
    Subcooled liquid VP: 2.5E-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):  0.5381
       log Kow used: 4.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  9.284 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.46E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.475E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.74  (KowWin est)
  Log Kaw used:  -8.651  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.391
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8116
   Biowin2 (Non-Linear Model)     :   0.7804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1724  (months      )
   Biowin4 (Primary Survey Model) :   3.4685  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3017
   Biowin6 (MITI Non-Linear Model):   0.0814
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7069
 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):  0.000333 Pa (2.5E-006 mm Hg)
  Log Koa (Koawin est  ): 13.391
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.009 
       Octanol/air (Koa) model:  6.04 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.245 
       Mackay model           :  0.419 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  61.0206 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  63.6806 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.103 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.016 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): 0.332 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3985
      Log Koc:  3.600 

 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 = 2.949 (BCF = 889.9)
       log Kow used: 4.74 (estimated)

 Volatilization from Water:
    Henry LC:  5.46E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.013E+007  hours   (8.386E+005 days)
    Half-Life from Model Lake : 2.196E+008  hours   (9.148E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              67.79  percent
    Total biodegradation:        0.61  percent
    Total sludge adsorption:    67.18  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       0.00032         3.62         1000       
   Water     7.07            1.44e+003    1000       
   Soil      80.8            2.88e+003    1000       
   Sediment  12.1            1.3e+004     0          
     Persistence Time: 3.24e+003 hr

Click to predict properties on the Chemicalize site


Advertisement