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Search term: 41999-70-6 (Found by approved synonym)
ChemSpider 2D Image | 2-((3-Aminopropyl)methylamino)ethanol | C6H16N2O

2-((3-Aminopropyl)methylamino)ethanol

  • Molecular FormulaC6H16N2O
  • Average mass132.204 Da
  • Monoisotopic mass132.126266 Da
  • ChemSpider ID9609834

More details:

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

2-((3-Aminopropyl)(methyl)amino)ethanol
2-((3-Aminopropyl)methylamino)ethanol
2-[(3-Aminopropyl)(methyl)amino]ethanol [ACD/IUPAC Name]
2-[(3-Aminopropyl)(methyl)amino]ethanol [German] [ACD/IUPAC Name]
2-[(3-Aminopropyl)(méthyl)amino]éthanol [French] [ACD/IUPAC Name]
2-[(3-aminopropyl)methylamino]ethanol
255-615-9 [EINECS]
41999-70-6 [RN]
Ethanol, 2-[(3-aminopropyl)methylamino]- [ACD/Index Name]
N-(2-hydroxyethyl)-N-methyl-1,3-propanediamine
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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: 228.5±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.0 mmHg at 25°C
    Enthalpy of Vaporization: 54.1±6.0 kJ/mol
    Flash Point: 92.0±20.4 °C
    Index of Refraction: 1.480
    Molar Refractivity: 38.6±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 3
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: -0.68
    ACD/LogD (pH 5.5): -4.86
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -3.64
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 49 Å2
    Polarizability: 15.3±0.5 10-24cm3
    Surface Tension: 40.1±3.0 dyne/cm
    Molar Volume: 136.0±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) =  -1.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  231.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  41.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00694  (Modified Grain method)
    Subcooled liquid VP: 0.00973 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):  1e+006
       log Kow used: -1.42 (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 :   3.21E-013  atm-m3/mole
   Group Method:   6.14E-014  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.207E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.42  (KowWin est)
  Log Kaw used:  -10.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7919
   Biowin2 (Non-Linear Model)     :   0.7570
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8366  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5417  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6759
   Biowin6 (MITI Non-Linear Model):   0.6805
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1217
 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):  1.3 Pa (0.00973 mm Hg)
  Log Koa (Koawin est  ): 9.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.31E-006 
       Octanol/air (Koa) model:  0.000711 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.35E-005 
       Mackay model           :  0.000185 
       Octanol/air (Koa) model:  0.0538 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 125.8908 E-12 cm3/molecule-sec
      Half-Life =     0.085 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.020 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000134 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7.909
      Log Koc:  0.898 

 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: -1.42 (estimated)

 Volatilization from Water:
    Henry LC:  6.14E-014 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.096E+010  hours   (4.568E+008 days)
    Half-Life from Model Lake : 1.196E+011  hours   (4.984E+009 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       1.45e-006       2.04         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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