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Search term: 13997-69-8 (Found by synonym)
ChemSpider 2D Image | N-(4-Bromophenyl)acrylamide | C9H8BrNO

N-(4-Bromophenyl)acrylamide

  • Molecular FormulaC9H8BrNO
  • Average mass226.070 Da
  • Monoisotopic mass224.978912 Da
  • ChemSpider ID231574

More details:

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

2-Propenamide, N-(4-bromophenyl)- [ACD/Index Name]
N-(4-Bromophenyl)acrylamide [ACD/IUPAC Name]
N-(4-Bromophényl)acrylamide [French] [ACD/IUPAC Name]
N-(4-Bromphenyl)acrylamid [German] [ACD/IUPAC Name]
13997-69-8 [RN]
MFCD02375842 [MDL number]
N-(4-bromophenyl)prop-2-enamide

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

MLS000534257 [DBID]
NSC98136 [DBID]
SMR000141694 [DBID]
ZINC00454029 [DBID]

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

    Density: 1.5±0.1 g/cm3
    Boiling Point: 356.6±34.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 60.2±3.0 kJ/mol
    Flash Point: 169.5±25.7 °C
    Index of Refraction: 1.617
    Molar Refractivity: 52.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.77
    ACD/LogD (pH 5.5): 2.23
    ACD/BCF (pH 5.5): 29.10
    ACD/KOC (pH 5.5): 388.53
    ACD/LogD (pH 7.4): 2.23
    ACD/BCF (pH 7.4): 29.10
    ACD/KOC (pH 7.4): 388.53
    Polar Surface Area: 29 Å2
    Polarizability: 20.8±0.5 10-24cm3
    Surface Tension: 45.5±3.0 dyne/cm
    Molar Volume: 150.3±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) =  2.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  347.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000152 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):  317.9
       log Kow used: 2.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  634.97 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.30E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.469E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.34  (KowWin est)
  Log Kaw used:  -7.275  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.615
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7397
   Biowin2 (Non-Linear Model)     :   0.6925
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5094  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5735  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3844
   Biowin6 (MITI Non-Linear Model):   0.2599
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3341
 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):  0.0203 Pa (0.000152 mm Hg)
  Log Koa (Koawin est  ): 9.615
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  0.00101 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00532 
       Mackay model           :  0.0117 
       Octanol/air (Koa) model:  0.0749 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.4314 E-12 cm3/molecule-sec
      Half-Life =     0.499 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.989 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.175000 E-17 cm3/molecule-sec
      Half-Life =     6.549 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.00851 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  119.3
      Log Koc:  2.076 

 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 = 1.105 (BCF = 12.74)
       log Kow used: 2.34 (estimated)

 Volatilization from Water:
    Henry LC:  1.3E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.772E+005  hours   (2.822E+004 days)
    Half-Life from Model Lake : 7.387E+006  hours   (3.078E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.71  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.62  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       0.011           11.1         1000       
   Water     18              900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  0.112           8.1e+003     0          
     Persistence Time: 1.56e+003 hr

    Click to predict properties on the Chemicalize site


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