ChemSpider 2D Image | N-Cyanoethyl-N-hydroxyethylaniline | C11H14N2O

N-Cyanoethyl-N-hydroxyethylaniline

  • Molecular FormulaC11H14N2O
  • Average mass190.242 Da
  • Monoisotopic mass190.110611 Da
  • ChemSpider ID101585

More details:

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

3-[(2-Hydroxyethyl)(phenyl)amino]propanenitrile [ACD/IUPAC Name]
3-[(2-Hydroxyéthyl)(phényl)amino]propanenitrile [French] [ACD/IUPAC Name]
3-[(2-Hydroxyethyl)(phenyl)amino]propannitril [German] [ACD/IUPAC Name]
3-[(2-hydroxyethyl)phenylamino]propanenitrile
92-64-8 [RN]
N-(2'-Cyanoethyl)-N-(2"-hydroxyethyl)aniline
N-Cyanoethyl-N-hydroxyethylaniline
Propanenitrile, 3-[(2-hydroxyethyl)phenylamino]- [ACD/Index Name]
[92-64-8] [RN]
202-174-5 [EINECS]
More...

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

523852_ALDRICH [DBID]
Emery 5724 [DBID]
MFCD00035705 [DBID]
ZINC01688228 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 380.4±27.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 66.3±3.0 kJ/mol
Flash Point: 183.9±23.7 °C
Index of Refraction: 1.581
Molar Refractivity: 55.9±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.90
ACD/LogD (pH 5.5): 1.12
ACD/BCF (pH 5.5): 4.06
ACD/KOC (pH 5.5): 91.69
ACD/LogD (pH 7.4): 1.17
ACD/BCF (pH 7.4): 4.59
ACD/KOC (pH 7.4): 103.49
Polar Surface Area: 47 Å2
Polarizability: 22.2±0.5 10-24cm3
Surface Tension: 53.4±3.0 dyne/cm
Molar Volume: 167.8±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) =  0.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  345.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  106.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.09E-006  (Modified Grain method)
    Subcooled liquid VP: 6.88E-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):  6591
       log Kow used: 0.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.6788e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.140E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.71  (KowWin est)
  Log Kaw used:  -10.029  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.739
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0455
   Biowin2 (Non-Linear Model)     :   0.9965
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6235  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3544  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5329
   Biowin6 (MITI Non-Linear Model):   0.4380
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2610
 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):  0.000917 Pa (6.88E-006 mm Hg)
  Log Koa (Koawin est  ): 10.739
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00327 
       Octanol/air (Koa) model:  0.0135 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.106 
       Mackay model           :  0.207 
       Octanol/air (Koa) model:  0.518 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 162.6603 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.789 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.157 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10.35
      Log Koc:  1.015 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.71 (estimated)

 Volatilization from Water:
    Henry LC:  2.29E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.526E+008  hours   (1.469E+007 days)
    Half-Life from Model Lake : 3.847E+009  hours   (1.603E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.87  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       3.47e-005       1.58         1000       
   Water     43.2            900          1000       
   Soil      56.7            1.8e+003     1000       
   Sediment  0.0872          8.1e+003     0          
     Persistence Time: 1.02e+003 hr

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