ChemSpider 2D Image | 2-(3-Aminopropyl)aniline | C9H14N2

2-(3-Aminopropyl)aniline

  • Molecular FormulaC9H14N2
  • Average mass150.221 Da
  • Monoisotopic mass150.115692 Da
  • ChemSpider ID137316

More details:

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

2-(3-Aminopropyl)anilin [German] [ACD/IUPAC Name]
2-(3-Aminopropyl)aniline [ACD/IUPAC Name]
2-(3-Aminopropyl)aniline [French] [ACD/IUPAC Name]
39909-27-8 [RN]
Benzenepropanamine, 2-amino- [ACD/Index Name]
3-(2-aminophenyl)propanamine
3-Appn
Benzenepropanamine, 2-amino- (9CI)
MFCD07644609

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 289.8±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.9±3.0 kJ/mol
    Flash Point: 152.5±22.1 °C
    Index of Refraction: 1.581
    Molar Refractivity: 48.2±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 4
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 0.55
    ACD/LogD (pH 5.5): -2.64
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.17
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 52 Å2
    Polarizability: 19.1±0.5 10-24cm3
    Surface Tension: 46.8±3.0 dyne/cm
    Molar Volume: 144.7±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) =  1.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  286.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00131  (Modified Grain method)
    Subcooled liquid VP: 0.00407 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):  8.284e+004
       log Kow used: 1.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42858 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.81E-010  atm-m3/mole
   Group Method:   1.04E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.126E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.13  (KowWin est)
  Log Kaw used:  -7.808  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6508
   Biowin2 (Non-Linear Model)     :   0.6582
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6818  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4974  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2168
   Biowin6 (MITI Non-Linear Model):   0.1084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2840
 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):  0.543 Pa (0.00407 mm Hg)
  Log Koa (Koawin est  ): 8.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.53E-006 
       Octanol/air (Koa) model:  0.000213 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0002 
       Mackay model           :  0.000442 
       Octanol/air (Koa) model:  0.0167 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 165.3934 E-12 cm3/molecule-sec
      Half-Life =     0.065 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.776 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000321 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  365.6
      Log Koc:  2.563 

 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 = 0.174 (BCF = 1.491)
       log Kow used: 1.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:   6.9E+006  hours   (2.875E+005 days)
    Half-Life from Model Lake : 7.527E+007  hours   (3.136E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               1.90  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.81  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       0.0013          1.55         1000       
   Water     39.1            900          1000       
   Soil      60.8            1.8e+003     1000       
   Sediment  0.0852          8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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