ChemSpider 2D Image | 2-(Aminomethyl)-1,3-propanediamine | C4H13N3

2-(Aminomethyl)-1,3-propanediamine

  • Molecular FormulaC4H13N3
  • Average mass103.166 Da
  • Monoisotopic mass103.110947 Da
  • ChemSpider ID8488556

More details:

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

1,3-Propanediamine, 2-(aminomethyl)- [ACD/Index Name]
2-(Aminomethyl)-1,3-propandiamin [German] [ACD/IUPAC Name]
2-(Aminomethyl)-1,3-propanediamine [ACD/IUPAC Name]
2-(Aminométhyl)-1,3-propanediamine [French] [ACD/IUPAC Name]
1,3-diamino-2-aminomethylpropane
115310-97-9 [RN]
2-(aminomethyl)propane-1,3-diamine
2-Aminomethyl-propane-1,3-diamine
ACMC-20ml6s
AGN-PC-0N2DSX
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.0±0.1 g/cm3
    Boiling Point: 265.8±8.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 50.4±3.0 kJ/mol
    Flash Point: 133.4±15.4 °C
    Index of Refraction: 1.500
    Molar Refractivity: 31.1±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 6
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 1
    ACD/LogP: -2.77
    ACD/LogD (pH 5.5): -7.35
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -5.93
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 78 Å2
    Polarizability: 12.3±0.5 10-24cm3
    Surface Tension: 45.9±3.0 dyne/cm
    Molar Volume: 106.0±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) =  -2.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  23.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.516  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -2.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-013  atm-m3/mole
   Group Method:   8.68E-015  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.005E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -2.18  (KowWin est)
  Log Kaw used:  -11.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.934
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1599
   Biowin2 (Non-Linear Model)     :   0.9924
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0445  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8287  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6026
   Biowin6 (MITI Non-Linear Model):   0.4706
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.2801
 Ready Biodegradability Prediction:   YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  62.8 Pa (0.471 mm Hg)
  Log Koa (Koawin est  ): 8.934
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.78E-008 
       Octanol/air (Koa) model:  0.000211 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.73E-006 
       Mackay model           :  3.82E-006 
       Octanol/air (Koa) model:  0.0166 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.6622 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.301 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  107.2
      Log Koc:  2.030 

 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: -2.18 (estimated)

 Volatilization from Water:
    Henry LC:  8.68E-015 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.851E+010  hours   (2.855E+009 days)
    Half-Life from Model Lake : 7.474E+011  hours   (3.114E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       2.05e-007       2.6          1000       
   Water     39              360          1000       
   Soil      60.9            720          1000       
   Sediment  0.0713          3.24e+003    0          
     Persistence Time: 579 hr

    Click to predict properties on the Chemicalize site


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