ChemSpider 2D Image | (3-AMINOPROPYL)(BUTYL)METHYLAMINE | C8H20N2

(3-AMINOPROPYL)(BUTYL)METHYLAMINE

  • Molecular FormulaC8H20N2
  • Average mass144.258 Da
  • Monoisotopic mass144.162643 Da
  • ChemSpider ID5480649

More details:

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

(3-AMINOPROPYL)(BUTYL)METHYLAMINE
1,3-Propanediamine, N1-butyl-N1-methyl- [ACD/Index Name]
13595-43-2 [RN]
N-(3-Aminopropyl)-N-butyl-N-methylamine
N-Butyl-N-methyl-1,3-propandiamin [German] [ACD/IUPAC Name]
N-Butyl-N-methyl-1,3-propanediamine [ACD/IUPAC Name]
N-Butyl-N-méthyl-1,3-propanediamine [French] [ACD/IUPAC Name]
N-butyl-N-methylpropane-1,3-diamine
(3-aminopropyl)butylmethylamine
[13595-43-2] [RN]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 0.8±0.1 g/cm3
    Boiling Point: 193.0±8.0 °C at 760 mmHg
    Vapour Pressure: 0.5±0.4 mmHg at 25°C
    Enthalpy of Vaporization: 42.9±3.0 kJ/mol
    Flash Point: 70.5±14.2 °C
    Index of Refraction: 1.453
    Molar Refractivity: 46.4±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.30
    ACD/LogD (pH 5.5): -3.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -2.42
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 29 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 31.1±3.0 dyne/cm
    Molar Volume: 171.5±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) =  1.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  198.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  12.29  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.394  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.094e+005
       log Kow used: 1.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9761e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.55E-008  atm-m3/mole
   Group Method:   1.07E-008  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  6.836E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.02  (KowWin est)
  Log Kaw used:  -6.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.218
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7359
   Biowin2 (Non-Linear Model)     :   0.8443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9483  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6640  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5287
   Biowin6 (MITI Non-Linear Model):   0.4632
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3824
 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):  48 Pa (0.36 mm Hg)
  Log Koa (Koawin est  ): 7.218
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-008 
       Octanol/air (Koa) model:  4.06E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-006 
       Mackay model           :  5E-006 
       Octanol/air (Koa) model:  0.000324 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.4591 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.63E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  482.2
      Log Koc:  2.683 

 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 = 0.088 (BCF = 1.224)
       log Kow used: 1.02 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-008 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 6.572E+004  hours   (2738 days)
    Half-Life from Model Lake : 7.171E+005  hours   (2.988E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.89  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.80  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       0.127           2.06         1000       
   Water     38.5            360          1000       
   Soil      61.2            720          1000       
   Sediment  0.0775          3.24e+003    0          
     Persistence Time: 464 hr

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