ChemSpider 2D Image | 2-cyano-N-(1-(4-ethylphenyl)ethyl)acetamide | C13H16N2O

2-cyano-N-(1-(4-ethylphenyl)ethyl)acetamide

  • Molecular FormulaC13H16N2O
  • Average mass216.279 Da
  • Monoisotopic mass216.126266 Da
  • ChemSpider ID3392745

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

2-Cyan-N-[1-(4-ethylphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-cyano-N-(1-(4-ethylphenyl)ethyl)acetamide
2-Cyano-N-[1-(4-ethylphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-Cyano-N-[1-(4-éthylphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
444907-84-0 [RN]
Acetamide, 2-cyano-N-[1-(4-ethylphenyl)ethyl]- [ACD/Index Name]
[444907-84-0] [RN]
2-Cyano-N-(4-{[(4-methylpyrimidin-2-yl)amino]-sulfonyl}phenyl)acetamide
2-Cyano-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-cyano-N-[(4-ethylphenyl)ethyl]acetamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD02177236 [DBID]
AK-968/15362416 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 435.1±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 69.1±3.0 kJ/mol
    Flash Point: 216.9±26.8 °C
    Index of Refraction: 1.526
    Molar Refractivity: 62.8±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 1.55
    ACD/LogD (pH 5.5): 1.26
    ACD/BCF (pH 5.5): 4.40
    ACD/KOC (pH 5.5): 79.13
    ACD/LogD (pH 7.4): -0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.30
    Polar Surface Area: 53 Å2
    Polarizability: 24.9±0.5 10-24cm3
    Surface Tension: 41.6±3.0 dyne/cm
    Molar Volume: 204.7±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) =  2.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  403.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  150.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.58E-007  (Modified Grain method)
    Subcooled liquid VP: 6.83E-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):  93.19
       log Kow used: 2.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4123 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.60E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.093E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.72  (KowWin est)
  Log Kaw used:  -10.184  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.904
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2164
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5098  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6074  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2846
   Biowin6 (MITI Non-Linear Model):   0.1807
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3354
 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):  0.000911 Pa (6.83E-006 mm Hg)
  Log Koa (Koawin est  ): 12.904
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00329 
       Octanol/air (Koa) model:  1.97 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.209 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.6861 E-12 cm3/molecule-sec
      Half-Life =     0.517 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.205 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1104
      Log Koc:  3.043 

 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 = 1.394 (BCF = 24.76)
       log Kow used: 2.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.6E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.382E+008  hours   (2.242E+007 days)
    Half-Life from Model Lake : 5.871E+009  hours   (2.446E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               3.90  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.79  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       1.45e-005       12.4         1000       
   Water     14.3            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.179           8.1e+003     0          
     Persistence Time: 1.72e+003 hr

    Click to predict properties on the Chemicalize site


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