ChemSpider 2D Image | 3-Phenethylamino-propionitrile | C11H14N2

3-Phenethylamino-propionitrile

  • Molecular FormulaC11H14N2
  • Average mass174.242 Da
  • Monoisotopic mass174.115692 Da
  • ChemSpider ID2407300

More details:






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

1488-20-6 [RN]
3-[(2-Phenylethyl)amino]propanenitrile [ACD/IUPAC Name]
3-[(2-Phényléthyl)amino]propanenitrile [French] [ACD/IUPAC Name]
3-[(2-Phenylethyl)amino]propannitril [German] [ACD/IUPAC Name]
3-Phenethylamino-propionitrile
N-(2-cyanoethyl)-2-phenylethylamine
Propanenitrile, 3-[(2-phenylethyl)amino]- [ACD/Index Name]
[1488-20-6] [RN]
3-(2-phenylethylamino)propanenitrile
3-(Phenethylamino)propanenitrile
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 07032730 [DBID]

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 326.6±25.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.9±3.0 kJ/mol
    Flash Point: 151.3±23.2 °C
    Index of Refraction: 1.524
    Molar Refractivity: 53.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.24
    ACD/LogD (pH 5.5): -1.02
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.67
    ACD/BCF (pH 7.4): 1.17
    ACD/KOC (pH 7.4): 22.08
    Polar Surface Area: 36 Å2
    Polarizability: 21.1±0.5 10-24cm3
    Surface Tension: 40.7±3.0 dyne/cm
    Molar Volume: 174.0±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) =  1.32
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  309.24  (Adapted Stein & Brown method)
        Melting Pt (deg C):  75.77  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.000394  (Modified Grain method)
        Subcooled liquid VP: 0.00119 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):  2.438e+004
           log Kow used: 1.32 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  11617 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   9.82E-010  atm-m3/mole
       Group Method:   4.88E-011  atm-m3/mole
     Henrys LC [VP/WSol estimate using EPI values]:  3.705E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.32  (KowWin est)
      Log Kaw used:  -7.396  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.716
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   1.3082
       Biowin2 (Non-Linear Model)     :   0.9998
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.7033  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.5108  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4323
       Biowin6 (MITI Non-Linear Model):   0.3120
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7106
     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):  0.159 Pa (0.00119 mm Hg)
      Log Koa (Koawin est  ): 8.716
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.89E-005 
           Octanol/air (Koa) model:  0.000128 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  0.000682 
           Mackay model           :  0.00151 
           Octanol/air (Koa) model:  0.0101 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  17.9385 E-12 cm3/molecule-sec
          Half-Life =     0.596 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     7.155 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.0011 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1182
          Log Koc:  3.073 
    
     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 = 0.314 (BCF = 2.06)
           log Kow used: 1.32 (estimated)
    
     Volatilization from Water:
        Henry LC:  4.88E-011 atm-m3/mole  (estimated by Group SAR Method)
        Half-Life from Model River: 1.584E+007  hours   (6.599E+005 days)
        Half-Life from Model Lake : 1.728E+008  hours   (7.199E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.93  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.84  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       0.00059         14.3         1000       
       Water     36.2            900          1000       
       Soil      63.8            1.8e+003     1000       
       Sediment  0.0839          8.1e+003     0          
         Persistence Time: 1.13e+003 hr
    
    
    
    
                        

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