ChemSpider 2D Image | N-cyanoethyl-N-acetoxyethylaniline | C13H16N2O2

N-cyanoethyl-N-acetoxyethylaniline

  • Molecular FormulaC13H16N2O2
  • Average mass232.278 Da
  • Monoisotopic mass232.121185 Da
  • ChemSpider ID80459

More details:

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

2-[(2-Cyanethyl)(phenyl)amino]ethyl-acetat [German] [ACD/IUPAC Name]
2-[(2-Cyanoethyl)(phenyl)amino]ethyl acetate [ACD/IUPAC Name]
22031-33-0 [RN]
244-740-4 [EINECS]
3-[[2-(Acetyloxy)ethyl]phenylamino]propanenitrile
Acétate de 2-[(2-cyanoéthyl)(phényl)amino]éthyle [French] [ACD/IUPAC Name]
n-Cyanoethyl-n-acetoxyethyl aniline
N-cyanoethyl-N-acetoxyethylaniline
Propanenitrile, 3-[[2-(acetyloxy)ethyl]phenylamino]- [ACD/Index Name]
[22031-33-0] [RN]
More...

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

0908O0U5QU [DBID]
UNII:0908O0U5QU [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: 392.8±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.3±3.0 kJ/mol
Flash Point: 191.3±23.7 °C
Index of Refraction: 1.545
Molar Refractivity: 65.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 1.62
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 15.43
ACD/KOC (pH 5.5): 242.26
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.43
ACD/KOC (pH 7.4): 258.04
Polar Surface Area: 53 Å2
Polarizability: 25.9±0.5 10-24cm3
Surface Tension: 46.9±3.0 dyne/cm
Molar Volume: 206.8±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  351.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00012 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):  550.9
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3833.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.49E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.598E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -8.215  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.935
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0410
   Biowin2 (Non-Linear Model)     :   0.9997
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5109  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3933  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5908
   Biowin6 (MITI Non-Linear Model):   0.4996
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3015
 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):  0.016 Pa (0.00012 mm Hg)
  Log Koa (Koawin est  ): 9.935
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000188 
       Octanol/air (Koa) model:  0.00211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00673 
       Mackay model           :  0.0148 
       Octanol/air (Koa) model:  0.145 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 160.3797 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.800 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0108 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  88.37
      Log Koc:  1.946 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.601E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.094  days   
  Kb Half-Life at pH 7:       1.371  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.621 (BCF = 4.177)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  1.49E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.989E+006  hours   (2.495E+005 days)
    Half-Life from Model Lake : 6.533E+007  hours   (2.722E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.00157         1.6          1000       
   Water     28.6            900          1000       
   Soil      71.3            1.8e+003     1000       
   Sediment  0.0839          8.1e+003     0          
     Persistence Time: 1.27e+003 hr

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