ChemSpider 2D Image | N1-(3,4-dimethoxyphenethyl)-2-cyanoacetamide | C13H16N2O3

N1-(3,4-dimethoxyphenethyl)-2-cyanoacetamide

  • Molecular FormulaC13H16N2O3
  • Average mass248.278 Da
  • Monoisotopic mass248.116089 Da
  • ChemSpider ID267410

More details:

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

2-Cyan-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamid [German] [ACD/IUPAC Name]
2-CYANO-N-(2-(3,4-DIMETHOXY-PHENYL)-ETHYL)-ACETAMIDE
2-Cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide [ACD/IUPAC Name]
2-Cyano-N-[2-(3,4-dimethoxy-phenyl)-ethyl]-acetamide
2-Cyano-N-[2-(3,4-diméthoxyphényl)éthyl]acétamide [French] [ACD/IUPAC Name]
98841-65-7 [RN]
Acetamide, 2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]- [ACD/Index Name]
MFCD00170181 [MDL number]
N-[2-(3,4-Dimethoxyphenyl)ethyl]-2-cyano-acetamide
N1-(3,4-dimethoxyphenethyl)-2-cyanoacetamide
More...

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

Enamine_002046 [DBID]
NSC187776 [DBID]
ZINC00165210 [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: 483.0±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.8±3.0 kJ/mol
    Flash Point: 245.9±28.7 °C
    Index of Refraction: 1.520
    Molar Refractivity: 66.6±0.3 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 7
    #Rule of 5 Violations: 0
    ACD/LogP: 0.34
    ACD/LogD (pH 5.5): 0.51
    ACD/BCF (pH 5.5): 1.21
    ACD/KOC (pH 5.5): 32.42
    ACD/LogD (pH 7.4): -1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 71 Å2
    Polarizability: 26.4±0.5 10-24cm3
    Surface Tension: 42.0±3.0 dyne/cm
    Molar Volume: 219.1±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) =  1.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  434.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  179.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-008  (Modified Grain method)
    Subcooled liquid VP: 1.18E-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):  838.5
       log Kow used: 1.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7219.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.82E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.134E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.40  (KowWin est)
  Log Kaw used:  -12.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.206
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.4650
   Biowin2 (Non-Linear Model)     :   1.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3228  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7155  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6309
   Biowin6 (MITI Non-Linear Model):   0.5639
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1090
 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):  0.000157 Pa (1.18E-006 mm Hg)
  Log Koa (Koawin est  ): 14.206
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0191 
       Octanol/air (Koa) model:  39.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.408 
       Mackay model           :  0.604 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  59.3723 E-12 cm3/molecule-sec
      Half-Life =     0.180 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.162 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  203.6
      Log Koc:  2.309 

 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 = 0.377 (BCF = 2.384)
       log Kow used: 1.40 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.415E+011  hours   (1.006E+010 days)
    Half-Life from Model Lake : 2.635E+012  hours   (1.098E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.95  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.85  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       8.64e-008       4.32         1000       
   Water     34.8            900          1000       
   Soil      65.2            1.8e+003     1000       
   Sediment  0.0835          8.1e+003     0          
     Persistence Time: 1.15e+003 hr

    Click to predict properties on the Chemicalize site


    Advertisement