ChemSpider 2D Image | Diallylmethylamine | C7H13N

Diallylmethylamine

  • Molecular FormulaC7H13N
  • Average mass111.185 Da
  • Monoisotopic mass111.104797 Da
  • ChemSpider ID68029

More details:

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

208-683-9 [EINECS]
219-354-4 [EINECS]
2424-01-3 [RN]
2-Propen-1-amine, N-methyl-N-2-propen-1-yl- [ACD/Index Name]
538-08-9 [RN]
DIALLYL METHYLAMINE
Diallylmethylamine
MFCD00039824 [MDL number]
N-Allyl-N-methyl-2-propen-1-amin [German] [ACD/IUPAC Name]
N-Allyl-N-methyl-2-propen-1-amine [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0Y2M1X8LXA [DBID]
3479W9P84T [DBID]
03.01.2424 [DBID]
542687_ALDRICH [DBID]
UNII:3479W9P84T [DBID]
UNII-3479W9P84T [DBID]

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

    Density: 0.8±0.1 g/cm3
    Boiling Point: 110.9±9.0 °C at 760 mmHg
    Vapour Pressure: 23.2±0.2 mmHg at 25°C
    Enthalpy of Vaporization: 35.0±3.0 kJ/mol
    Flash Point: 11.8±15.6 °C
    Index of Refraction: 1.445
    Molar Refractivity: 37.7±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.10
    ACD/LogD (pH 5.5): -0.48
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.04
    ACD/LogD (pH 7.4): 1.23
    ACD/BCF (pH 7.4): 3.42
    ACD/KOC (pH 7.4): 53.05
    Polar Surface Area: 3 Å2
    Polarizability: 14.9±0.5 10-24cm3
    Surface Tension: 24.3±3.0 dyne/cm
    Molar Volume: 141.5±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) =  1.73

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  115.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -60.82  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  18.9  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.656e+004
       log Kow used: 1.73 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  15043 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.30E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.563E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.73  (KowWin est)
  Log Kaw used:  -2.589  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.319
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4894
   Biowin2 (Non-Linear Model)     :   0.3115
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6987  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3993  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4329
   Biowin6 (MITI Non-Linear Model):   0.3836
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7075
 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):  2.36E+003 Pa (17.7 mm Hg)
  Log Koa (Koawin est  ): 4.319
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.27E-009 
       Octanol/air (Koa) model:  5.12E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.59E-008 
       Mackay model           :  1.02E-007 
       Octanol/air (Koa) model:  4.09E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.2372 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.935 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.400000 E-17 cm3/molecule-sec
      Half-Life =     0.477 Days (at 7E11 mol/cm3)
      Half-Life =     11.460 Hrs
   Fraction sorbed to airborne particulates (phi): 7.38E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  188.7
      Log Koc:  2.276 

 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 = 0.632 (BCF = 4.288)
       log Kow used: 1.73 (estimated)

 Volatilization from Water:
    Henry LC:  6.3E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      10.88  hours
    Half-Life from Model Lake :      207.1  hours   (8.627 days)

 Removal In Wastewater Treatment:
    Total removal:               5.23  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  percent
    Total to Air:                3.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.245           1.61         1000       
   Water     37.2            900          1000       
   Soil      62.5            1.8e+003     1000       
   Sediment  0.11            8.1e+003     0          
     Persistence Time: 505 hr

    Click to predict properties on the Chemicalize site


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