ChemSpider 2D Image | N-(2-Cyanoethyl)-N-ethylaniline | C11H14N2

N-(2-Cyanoethyl)-N-ethylaniline

  • Molecular FormulaC11H14N2
  • Average mass174.242 Da
  • Monoisotopic mass174.115692 Da
  • ChemSpider ID8647

More details:

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

148-87-8 [RN]
3-(ethylphenylamino)propanenitrile
3-(N-ETHYLANILINO)-PROPIONITRILE
3-[Ethyl(phenyl)amino]propanenitrile [ACD/IUPAC Name]
3-[Éthyl(phényl)amino]propanenitrile [French] [ACD/IUPAC Name]
3-[Ethyl(phenyl)amino]propannitril [German] [ACD/IUPAC Name]
MFCD00019858 [MDL number]
N-(2'-Cyanoethyl)-N-ethylaniline
N-(2-Cyanoethyl)-N-ethylaniline
N-Ethyl-N-(β-cyanoethyl)aniline
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

465EKH3OG1 [DBID]
BRN 0973910 [DBID]
C00503 [DBID]
CCRIS 7901 [DBID]
NIK 242 [DBID]
NSC 8099 [DBID]
NSC 81243 [DBID]
NSC20660 [DBID]
NSC81243 [DBID]
UNII:465EKH3OG1 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.0±0.1 g/cm3
Boiling Point: 311.9±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 132.8±12.4 °C
Index of Refraction: 1.551
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 2.19
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 20.58
ACD/KOC (pH 5.5): 266.15
ACD/LogD (pH 7.4): 2.29
ACD/BCF (pH 7.4): 32.32
ACD/KOC (pH 7.4): 418.00
Polar Surface Area: 27 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 43.3±3.0 dyne/cm
Molar Volume: 170.3±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  296.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.87  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00108  (Modified Grain method)
    Subcooled liquid VP: 0.00239 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):  443
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2630.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.26E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.590E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -5.592  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.762
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8944
   Biowin2 (Non-Linear Model)     :   0.9915
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4989  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2480  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3703
   Biowin6 (MITI Non-Linear Model):   0.2312
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4993
 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):  0.319 Pa (0.00239 mm Hg)
  Log Koa (Koawin est  ): 7.762
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.41E-006 
       Octanol/air (Koa) model:  1.42E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00034 
       Mackay model           :  0.000753 
       Octanol/air (Koa) model:  0.00113 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 156.6689 E-12 cm3/molecule-sec
      Half-Life =     0.068 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.819 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000546 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  185.5
      Log Koc:  2.268 

 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 = 0.975 (BCF = 9.432)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  6.26E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.235E+004  hours   (514.5 days)
    Half-Life from Model Lake : 1.348E+005  hours   (5617 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.0799          1.64         1000       
   Water     26.8            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.129           8.1e+003     0          
     Persistence Time: 908 hr

Click to predict properties on the Chemicalize site


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