ChemSpider 2D Image | (2E)-3-(4-Bromophenyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acrylamide | C21H22BrNO2

(2E)-3-(4-Bromophenyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acrylamide

  • Molecular FormulaC21H22BrNO2
  • Average mass400.309 Da
  • Monoisotopic mass399.083374 Da
  • ChemSpider ID1093258

  • Double-bond stereo - Double-bond stereo

More details:

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

(2E)-3-(4-Bromophenyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acrylamide [ACD/IUPAC Name]
(2E)-3-(4-Bromophényl)-N-[(4-phényltétrahydro-2H-pyran-4-yl)méthyl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-(4-Bromphenyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]acrylamid [German] [ACD/IUPAC Name]
2-Propenamide, 3-(4-bromophenyl)-N-[(tetrahydro-4-phenyl-2H-pyran-4-yl)methyl]-, (2E)- [ACD/Index Name]
(2E)-3-(4-BROMOPHENYL)-N-[(4-PHENYLOXAN-4-YL)METHYL]PROP-2-ENAMIDE
(2E)-3-(4-bromophenyl)-N-[(4-phenyltetrahydro-2H-pyran-4-yl)methyl]prop-2-enamide
(E)-3-(4-bromophenyl)-N-[(4-phenyloxan-4-yl)methyl]prop-2-enamide
512795-79-8 [RN]

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

ZINC01128409 [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: 582.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 87.0±3.0 kJ/mol
    Flash Point: 305.9±30.1 °C
    Index of Refraction: 1.605
    Molar Refractivity: 105.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 4.52
    ACD/LogD (pH 5.5): 4.37
    ACD/BCF (pH 5.5): 1234.45
    ACD/KOC (pH 5.5): 5681.65
    ACD/LogD (pH 7.4): 4.37
    ACD/BCF (pH 7.4): 1234.45
    ACD/KOC (pH 7.4): 5681.66
    Polar Surface Area: 38 Å2
    Polarizability: 41.7±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 305.2±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) =  4.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  519.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.98E-011  (Modified Grain method)
    Subcooled liquid VP: 8.85E-009 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):  0.2152
       log Kow used: 4.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4016 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.76E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.708E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.86  (KowWin est)
  Log Kaw used:  -11.813  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.673
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2536
   Biowin2 (Non-Linear Model)     :   0.0066
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9255  (months      )
   Biowin4 (Primary Survey Model) :   3.1638  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0984
   Biowin6 (MITI Non-Linear Model):   0.0211
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5651
 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):  1.18E-006 Pa (8.85E-009 mm Hg)
  Log Koa (Koawin est  ): 16.673
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.54 
       Octanol/air (Koa) model:  1.16E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.989 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  57.4572 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant =  60.1172 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =    2.234 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =    2.135 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): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.927E+004
      Log Koc:  4.899 

 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 = 3.043 (BCF = 1104)
       log Kow used: 4.86 (estimated)

 Volatilization from Water:
    Henry LC:  3.76E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.116E+010  hours   (1.298E+009 days)
    Half-Life from Model Lake : 3.399E+011  hours   (1.416E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              72.78  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    72.13  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       2.26e-005       3.82         1000       
   Water     6.67            1.44e+003    1000       
   Soil      78.4            2.88e+003    1000       
   Sediment  14.9            1.3e+004     0          
     Persistence Time: 3.35e+003 hr

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