ChemSpider 2D Image | 2-Cyano-N-(4-methylbenzyl)acetamide | C11H12N2O

2-Cyano-N-(4-methylbenzyl)acetamide

  • Molecular FormulaC11H12N2O
  • Average mass188.226 Da
  • Monoisotopic mass188.094955 Da
  • ChemSpider ID790353

More details:






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

2-Cyan-N-(4-methylbenzyl)acetamid [German] [ACD/IUPAC Name]
2-Cyano-N-(4-methylbenzyl)acetamide [ACD/IUPAC Name]
2-Cyano-N-(4-méthylbenzyl)acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-cyano-N-[(4-methylphenyl)methyl]- [ACD/Index Name]
[64488-12-6]
2-cyano-N-(4-methyl benzyl)acetamide
2-Cyano-N-(4-methyl-benzyl)-acetamide
2-cyano-N-[(4-methylphenyl)methyl]acetamide
64488-12-6 [RN]
AC1LIFNY
More...

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

MFCD01349939 [DBID]
AK-968/12102365 [DBID]
ZINC00483462 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 432.7±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 215.5±26.8 °C
Index of Refraction: 1.538
Molar Refractivity: 53.4±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 0.67
ACD/LogD (pH 5.5): 0.63
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 36.62
ACD/LogD (pH 7.4): -0.90
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.08
Polar Surface Area: 53 Å2
Polarizability: 21.2±0.5 10-24cm3
Surface Tension: 45.0±3.0 dyne/cm
Molar Volume: 170.9±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) =  1.81

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  387.31  (Adapted Stein & Brown method)
    Melting Pt (deg C):  141.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.12E-006  (Modified Grain method)
    Subcooled liquid VP: 1.69E-005 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):  775
       log Kow used: 1.81 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  25390 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.08E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.579E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.81  (KowWin est)
  Log Kaw used:  -10.430  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.240
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.2298
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6479  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4185
   Biowin6 (MITI Non-Linear Model):   0.3327
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4666
 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):  0.00225 Pa (1.69E-005 mm Hg)
  Log Koa (Koawin est  ): 12.240
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00133 
       Octanol/air (Koa) model:  0.427 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0459 
       Mackay model           :  0.0963 
       Octanol/air (Koa) model:  0.972 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.8000 E-12 cm3/molecule-sec
      Half-Life =     0.677 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.124 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0711 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  345.7
      Log Koc:  2.539 

 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 = 0.694 (BCF = 4.943)
       log Kow used: 1.81 (estimated)

 Volatilization from Water:
    Henry LC:  9.08E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.847E+008  hours   (3.686E+007 days)
    Half-Life from Model Lake : 9.651E+009  hours   (4.021E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.10  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  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       9.87e-006       16.2         1000       
   Water     26.7            900          1000       
   Soil      73.2            1.8e+003     1000       
   Sediment  0.0845          8.1e+003     0          
     Persistence Time: 1.33e+003 hr




                    

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