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ChemSpider 2D Image | 2-Methyl-N-(2-phenylethyl)acrylamide | C12H15NO

2-Methyl-N-(2-phenylethyl)acrylamide

  • Molecular FormulaC12H15NO
  • Average mass189.254 Da
  • Monoisotopic mass189.115356 Da
  • ChemSpider ID10636554

More details:

Date of deprecation: 09:31, Jun 4, 2014
Reason for deprecation: Deprecate record: there are no supporting data sources.

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

2-Methyl-N-(2-phenylethyl)acrylamid [German] [ACD/IUPAC Name]
2-Methyl-N-(2-phenylethyl)acrylamide [ACD/IUPAC Name]
2-Méthyl-N-(2-phényléthyl)acrylamide [French] [ACD/IUPAC Name]
2-Propenamide, 2-methyl-N-(2-phenylethyl)- [ACD/Index Name]
2-Methyl-N-(2-phenylethyl)prop-2-enamide
37140-96-8 [RN]
MFCD24550546
N-Methacryloyl-??-phenethylamin

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

    Density: 1.0±0.0 g/cm3
    Boiling Point: 372.4±0.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.0 mmHg at 25°C
    Enthalpy of Vaporization: 62.0±0.0 kJ/mol
    Flash Point: 222.4±0.0 °C
    Index of Refraction: 1.520
    Molar Refractivity: 57.5±0.0 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.93
    ACD/LogD (pH 5.5): 1.93
    ACD/BCF (pH 5.5): 17.36
    ACD/KOC (pH 5.5): 268.50
    ACD/LogD (pH 7.4): 1.93
    ACD/BCF (pH 7.4): 17.36
    ACD/KOC (pH 7.4): 268.50
    Polar Surface Area: 29 Å2
    Polarizability: 22.8±0.0 10-24cm3
    Surface Tension: 35.4±0.0 dyne/cm
    Molar Volume: 189.1±0.0 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) =  2.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  111.36  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.04E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000145 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):  438.2
       log Kow used: 2.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  914.73 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.17E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.40  (KowWin est)
  Log Kaw used:  -7.052  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.452
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0504
   Biowin2 (Non-Linear Model)     :   0.9955
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6739  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7165  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3233
   Biowin6 (MITI Non-Linear Model):   0.2554
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3132
 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):  0.0193 Pa (0.000145 mm Hg)
  Log Koa (Koawin est  ): 9.452
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000155 
       Octanol/air (Koa) model:  0.000695 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00557 
       Mackay model           :  0.0123 
       Octanol/air (Koa) model:  0.0527 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  34.3301 E-12 cm3/molecule-sec
      Half-Life =     0.312 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.739 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.00892 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1777
      Log Koc:  3.250 

 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 = 1.152 (BCF = 14.18)
       log Kow used: 2.40 (estimated)

 Volatilization from Water:
    Henry LC:  2.17E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.712E+005  hours   (1.547E+004 days)
    Half-Life from Model Lake : 4.049E+006  hours   (1.687E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.84  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.74  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       0.0173          5.71         1000       
   Water     17.5            900          1000       
   Soil      82.3            1.8e+003     1000       
   Sediment  0.121           8.1e+003     0          
     Persistence Time: 1.54e+003 hr

    Click to predict properties on the Chemicalize site


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