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Search term: MF = 'C_{12}H_{16}N_{2}O'

ChemSpider 2D Image | 3-(n-(2-hydroxyethyl)-m-toluidino)propionitrile | C12H16N2O

3-(n-(2-hydroxyethyl)-m-toluidino)propionitrile

  • Molecular FormulaC12H16N2O
  • Average mass204.268 Da
  • Monoisotopic mass204.126266 Da
  • ChemSpider ID60427

More details:






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

119-95-9 [RN]
204-360-1 [EINECS]
3-(n-(2-hydroxyethyl)-m-toluidino)propionitrile
3-(N-(2-Hydroxyethyl)-m-toluidino)propiononitrile
3-[(2-Hydroxyethyl)(3-methylphenyl)amino]propanenitrile [ACD/IUPAC Name]
3-[(2-Hydroxyéthyl)(3-méthylphényl)amino]propanenitrile [French] [ACD/IUPAC Name]
3-[(2-Hydroxyethyl)(3-methylphenyl)amino]propannitril [German] [ACD/IUPAC Name]
3-[N-(2-Hydroxyethyl)-m-toluidino]propionitrile
N-(2-Hydroxyethyl)-N-(2-cyanoethyl)-m-toluidine
Propanenitrile, 3-((2-hydroxyethyl)(3-methylphenyl)amino)-
More...

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

523836_ALDRICH [DBID]
MFCD00045976 [DBID]
NSC 329205 [DBID]
NSC329205 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 403.2±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.0±3.0 kJ/mol
Flash Point: 197.6±25.9 °C
Index of Refraction: 1.574
Molar Refractivity: 60.7±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.37
ACD/LogD (pH 5.5): 1.37
ACD/BCF (pH 5.5): 6.24
ACD/KOC (pH 5.5): 123.08
ACD/LogD (pH 7.4): 1.44
ACD/BCF (pH 7.4): 7.37
ACD/KOC (pH 7.4): 145.27
Polar Surface Area: 47 Å2
Polarizability: 24.1±0.5 10-24cm3
Surface Tension: 50.7±3.0 dyne/cm
Molar Volume: 184.1±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) =  1.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  357.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  113.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.34E-007  (Modified Grain method)
    Subcooled liquid VP: 3.2E-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):  1907
       log Kow used: 1.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53770 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.117E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.26  (KowWin est)
  Log Kaw used:  -9.985  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.245
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9654
   Biowin2 (Non-Linear Model)     :   0.9856
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4957  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2607  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5244
   Biowin6 (MITI Non-Linear Model):   0.3853
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7555
 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):  0.000427 Pa (3.2E-006 mm Hg)
  Log Koa (Koawin est  ): 11.245
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00703 
       Octanol/air (Koa) model:  0.0432 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.203 
       Mackay model           :  0.36 
       Octanol/air (Koa) model:  0.775 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 216.2415 E-12 cm3/molecule-sec
      Half-Life =     0.049 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.594 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.281 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  16.76
      Log Koc:  1.224 

 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 = -0.382 (BCF = 0.4151)
       log Kow used: 1.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.307E+008  hours   (1.378E+007 days)
    Half-Life from Model Lake : 3.608E+009  hours   (1.503E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.83  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       3.97e-005       1.19         1000       
   Water     37.1            900          1000       
   Soil      62.8            1.8e+003     1000       
   Sediment  0.0842          8.1e+003     0          
     Persistence Time: 1.11e+003 hr




                    

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