ChemSpider 2D Image | N-Benzyl-N-methyl-3-butyn-2-amine | C12H15N

N-Benzyl-N-methyl-3-butyn-2-amine

  • Molecular FormulaC12H15N
  • Average mass173.254 Da
  • Monoisotopic mass173.120453 Da
  • ChemSpider ID133111

More details:

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

2520-98-1 [RN]
Benzenemethanamine, N-methyl-N-(1-methyl-2-propyn-1-yl)- [ACD/Index Name]
Benzenemethanamine, N-methyl-N-(1-methyl-2-propynyl)-
N-Benzyl-N-methyl-3-butin-2-amin [German] [ACD/IUPAC Name]
N-Benzyl-N-methyl-3-butyn-2-amine [ACD/IUPAC Name]
N-Benzyl-N-méthyl-3-butyn-2-amine [French] [ACD/IUPAC Name]
BENZENEMETHANAMINE,N-METHYL-N-(1-METHYL-2-PROPYN-1-YL)-
Benzyl(but-3-yn-2-yl)methylamine
BMMP
N-Benzyl-N,1-dimethyl-2-propynylamine
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 241.7±15.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.9±3.0 kJ/mol
Flash Point: 91.3±17.3 °C
Index of Refraction: 1.534
Molar Refractivity: 55.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.83
ACD/LogD (pH 5.5): 1.51
ACD/BCF (pH 5.5): 4.51
ACD/KOC (pH 5.5): 49.40
ACD/LogD (pH 7.4): 2.57
ACD/BCF (pH 7.4): 50.72
ACD/KOC (pH 7.4): 555.56
Polar Surface Area: 3 Å2
Polarizability: 22.1±0.5 10-24cm3
Surface Tension: 37.7±3.0 dyne/cm
Molar Volume: 179.7±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) =  2.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.71  (Adapted Stein & Brown method)
    Melting Pt (deg C):  35.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0312  (Modified Grain method)
    Subcooled liquid VP: 0.0386 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):  5668
       log Kow used: 2.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  909.96 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.54E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.255E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.37  (KowWin est)
  Log Kaw used:  -4.457  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.827
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5879
   Biowin2 (Non-Linear Model)     :   0.5311
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5835  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3147  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0474
   Biowin6 (MITI Non-Linear Model):   0.0521
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8301
 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):  5.15 Pa (0.0386 mm Hg)
  Log Koa (Koawin est  ): 6.827
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-007 
       Octanol/air (Koa) model:  1.65E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-005 
       Mackay model           :  4.66E-005 
       Octanol/air (Koa) model:  0.000132 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.0053 E-12 cm3/molecule-sec
      Half-Life =     0.101 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.211 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 3.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3689
      Log Koc:  3.567 

 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 = 1.128 (BCF = 13.44)
       log Kow used: 2.37 (estimated)

 Volatilization from Water:
    Henry LC:  8.54E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      903.8  hours   (37.66 days)
    Half-Life from Model Lake :       9970  hours   (415.4 days)

 Removal In Wastewater Treatment:
    Total removal:               2.82  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.68  percent
    Total to Air:                0.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.129           2.42         1000       
   Water     24.9            900          1000       
   Soil      74.8            1.8e+003     1000       
   Sediment  0.163           8.1e+003     0          
     Persistence Time: 900 hr

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