ChemSpider 2D Image | N-[3-[(2-Cyanoethyl)ethylamino]-4-methoxyphenyl]acetamide | C14H19N3O2

N-[3-[(2-Cyanoethyl)ethylamino]-4-methoxyphenyl]acetamide

  • Molecular FormulaC14H19N3O2
  • Average mass261.320 Da
  • Monoisotopic mass261.147736 Da
  • ChemSpider ID79444

More details:

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

19433-94-4 [RN]
243-060-5 [EINECS]
Acetamide, N-[3-[(2-cyanoethyl)ethylamino]-4-methoxyphenyl]- [ACD/Index Name]
N-[3-[(2-Cyanoethyl)ethylamino]-4-methoxyphenyl]acetamide
N-{3-[(2-Cyanethyl)(ethyl)amino]-4-methoxyphenyl}acetamid [German] [ACD/IUPAC Name]
N-{3-[(2-Cyanoethyl)(ethyl)amino]-4-methoxyphenyl}acetamide [ACD/IUPAC Name]
N-{3-[(2-Cyanoéthyl)(éthyl)amino]-4-méthoxyphényl}acétamide [French] [ACD/IUPAC Name]
[19433-94-4] [RN]
3-(N-Cyano ethyl-N-ethyl)-amino-4-methoxy-acetanilide
3-(N-Cyanoethyl-N-Ethyl)Amino-4-Methoxy Acetanilide
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 477.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.5±28.7 °C
Index of Refraction: 1.577
Molar Refractivity: 75.3±0.3 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 1.07
ACD/LogD (pH 5.5): 0.85
ACD/BCF (pH 5.5): 2.06
ACD/KOC (pH 5.5): 44.34
ACD/LogD (pH 7.4): 1.26
ACD/BCF (pH 7.4): 5.28
ACD/KOC (pH 7.4): 113.90
Polar Surface Area: 65 Å2
Polarizability: 29.9±0.5 10-24cm3
Surface Tension: 47.6±3.0 dyne/cm
Molar Volume: 227.4±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) =  1.36

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  445.44  (Adapted Stein & Brown method)
    Melting Pt (deg C):  187.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.29E-008  (Modified Grain method)
    Subcooled liquid VP: 6.38E-007 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):  762.5
       log Kow used: 1.36 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  954.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.817E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.36  (KowWin est)
  Log Kaw used:  -12.761  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.121
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0669
   Biowin2 (Non-Linear Model)     :   0.9987
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1722  (months      )
   Biowin4 (Primary Survey Model) :   3.4001  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4175
   Biowin6 (MITI Non-Linear Model):   0.1534
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0757
 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):  8.51E-005 Pa (6.38E-007 mm Hg)
  Log Koa (Koawin est  ): 14.121
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0353 
       Octanol/air (Koa) model:  32.4 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.56 
       Mackay model           :  0.738 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 211.0457 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.608 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.649 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.8
      Log Koc:  2.269 

 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 = 0.349 (BCF = 2.234)
       log Kow used: 1.36 (estimated)

 Volatilization from Water:
    Henry LC:  4.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.232E+011  hours   (9.301E+009 days)
    Half-Life from Model Lake : 2.435E+012  hours   (1.015E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               1.94  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       1.12e-007       1.22         1000       
   Water     37.5            1.44e+003    1000       
   Soil      62.4            2.88e+003    1000       
   Sediment  0.0898          1.3e+004     0          
     Persistence Time: 1.42e+003 hr

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