ChemSpider 2D Image | N-Benzylproparylamine | C10H11N

N-Benzylproparylamine

  • Molecular FormulaC10H11N
  • Average mass145.201 Da
  • Monoisotopic mass145.089142 Da
  • ChemSpider ID89687

More details:

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

1197-51-9 [RN]
214-827-1 [EINECS]
Benzenemethanamine, N-2-propyn-1-yl- [ACD/Index Name]
N-2-Propyn-1-ylbenzenemethanamine
N-Benzyl-2-propin-1-amin [German] [ACD/IUPAC Name]
N-Benzyl-2-propyn-1-amine [ACD/IUPAC Name]
N-Benzyl-2-propyn-1-amine [French] [ACD/IUPAC Name]
N-benzylprop-2-yn-1-amine
N-Benzylproparylamine
n-propargylbenzylamine
More...

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

AI3-52574 [DBID]
BAS 00334240 [DBID]
MFCD02731101 [DBID]
NSC 203434 [DBID]
NSC203434 [DBID]
NSC54986 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 244.6±15.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.2±3.0 kJ/mol
    Flash Point: 103.7±15.8 °C
    Index of Refraction: 1.541
    Molar Refractivity: 46.5±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.00
    ACD/LogD (pH 5.5): 0.34
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 7.01
    ACD/LogD (pH 7.4): 1.74
    ACD/BCF (pH 7.4): 11.32
    ACD/KOC (pH 7.4): 177.25
    Polar Surface Area: 12 Å2
    Polarizability: 18.4±0.5 10-24cm3
    Surface Tension: 39.4±3.0 dyne/cm
    Molar Volume: 147.8±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) =  1.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  233.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.06  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0457  (Modified Grain method)
    Subcooled liquid VP: 0.0612 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):  2.618e+004
       log Kow used: 1.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4872.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.93E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.335E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.75  (KowWin est)
  Log Kaw used:  -4.922  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.672
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9603
   Biowin2 (Non-Linear Model)     :   0.9793
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9247  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6864  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3482
   Biowin6 (MITI Non-Linear Model):   0.2602
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7731
 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):  8.16 Pa (0.0612 mm Hg)
  Log Koa (Koawin est  ): 6.672
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.68E-007 
       Octanol/air (Koa) model:  1.15E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.33E-005 
       Mackay model           :  2.94E-005 
       Octanol/air (Koa) model:  9.23E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  92.2175 E-12 cm3/molecule-sec
      Half-Life =     0.116 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.392 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): 2.13E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1834
      Log Koc:  3.263 

 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 = 0.644 (BCF = 4.408)
       log Kow used: 1.75 (estimated)

 Volatilization from Water:
    Henry LC:  2.93E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2409  hours   (100.4 days)
    Half-Life from Model Lake : 2.638E+004  hours   (1099 days)

 Removal In Wastewater Treatment:
    Total removal:               2.09  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.319           2.78         1000       
   Water     34.7            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.097           3.24e+003    0          
     Persistence Time: 406 hr

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