ChemSpider 2D Image | 3-phenyl-propargylamine | C9H9N

3-phenyl-propargylamine

  • Molecular FormulaC9H9N
  • Average mass131.174 Da
  • Monoisotopic mass131.073502 Da
  • ChemSpider ID1618

More details:






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

2-Propyn-1-amine, 3-phenyl- [ACD/Index Name]
3-(Pyridin-3-yl)prop-2-yn-1-amine
3-Phenyl-2-propin-1-amin [German] [ACD/IUPAC Name]
3-Phenyl-2-propyn-1-amine [ACD/IUPAC Name]
3-Phényl-2-propyn-1-amine [French] [ACD/IUPAC Name]
3-phenylprop-2-yn-1-amine
3-phenyl-propargylamine
2-Propyn-1-amine,3-phenyl-
3-Amino-1-phenyl-1-propyne
3-phenylprop-2-ynylamine
More...

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

CCRIS 4693 [DBID]
Lopac-P-106 [DBID]
NCGC00015778-01 [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: 227.7±23.0 °C at 760 mmHg
    Vapour Pressure: 0.1±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 46.4±3.0 kJ/mol
    Flash Point: 97.3±17.9 °C
    Index of Refraction: 1.584
    Molar Refractivity: 42.3±0.4 cm3
    #H bond acceptors: 1
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.38
    ACD/LogD (pH 5.5): -0.65
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 1.05
    ACD/BCF (pH 7.4): 2.68
    ACD/KOC (pH 7.4): 48.08
    Polar Surface Area: 26 Å2
    Polarizability: 16.8±0.5 10-24cm3
    Surface Tension: 47.0±5.0 dyne/cm
    Molar Volume: 126.4±5.0 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) =  1.34
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  236.50  (Adapted Stein & Brown method)
        Melting Pt (deg C):  51.78  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.0301  (Modified Grain method)
        Subcooled liquid VP: 0.053 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):  6.697e+004
           log Kow used: 1.34 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  10246 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Propargyl Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   8.15E-008  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  7.758E-008 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  1.34  (KowWin est)
      Log Kaw used:  -5.477  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  6.817
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.9670
       Biowin2 (Non-Linear Model)     :   0.9830
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.9557  (weeks       )
       Biowin4 (Primary Survey Model) :   3.7066  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.4457
       Biowin6 (MITI Non-Linear Model):   0.3739
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model):  0.7804
     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):  7.07 Pa (0.053 mm Hg)
      Log Koa (Koawin est  ): 6.817
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  4.25E-007 
           Octanol/air (Koa) model:  1.61E-006 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  1.53E-005 
           Mackay model           :  3.4E-005 
           Octanol/air (Koa) model:  0.000129 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  57.7062 E-12 cm3/molecule-sec
          Half-Life =     0.185 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.224 Hrs
       Ozone Reaction:
          OVERALL Ozone Rate Constant =     0.036000 E-17 cm3/molecule-sec
          Half-Life =    31.833 Days (at 7E11 mol/cm3)
       Fraction sorbed to airborne particulates (phi): 2.46E-005 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1323
          Log Koc:  3.122 
    
     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 = 0.329 (BCF = 2.132)
           log Kow used: 1.34 (estimated)
    
     Volatilization from Water:
        Henry LC:  8.15E-008 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:       8229  hours   (342.9 days)
        Half-Life from Model Lake : 8.987E+004  hours   (3744 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.94  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       0.423           4.42         1000       
       Water     38.2            360          1000       
       Soil      61.3            720          1000       
       Sediment  0.0843          3.24e+003    0          
         Persistence Time: 415 hr
    
    
    
    
                        

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