ChemSpider 2D Image | MFCD00078270 | C11H15N

MFCD00078270

  • Molecular FormulaC11H15N
  • Average mass161.243 Da
  • Monoisotopic mass161.120453 Da
  • ChemSpider ID453540

More details:

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

2245-52-5 [RN]
Benzenemethanamine, 4-ethenyl-N,N-dimethyl- [ACD/Index Name]
MFCD00078270
N-(4-Vinylbenzyl)-N,N-dimethylamine
N,N-Dimethyl-1-(4-vinylphenyl)methanamin [German] [ACD/IUPAC Name]
N,N-Dimethyl-1-(4-vinylphenyl)methanamine [ACD/IUPAC Name]
N,N-Diméthyl-1-(4-vinylphényl)méthanamine [French] [ACD/IUPAC Name]
[(4-ethenylphenyl)methyl]dimethylamine
36874-95-0 [RN]
4-(N,N-Dimethylaminomethyl)benzaldehyde (en)
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 217.3±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.4 mmHg at 25°C
Enthalpy of Vaporization: 45.4±3.0 kJ/mol
Flash Point: 77.3±15.6 °C
Index of Refraction: 1.554
Molar Refractivity: 55.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.46
ACD/LogD (pH 5.5): 0.11
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.30
ACD/LogD (pH 7.4): 1.57
ACD/BCF (pH 7.4): 4.19
ACD/KOC (pH 7.4): 38.09
Polar Surface Area: 3 Å2
Polarizability: 21.8±0.5 10-24cm3
Surface Tension: 33.7±3.0 dyne/cm
Molar Volume: 172.0±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) =  2.65

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  227.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0881  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3766
       log Kow used: 2.65 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  943.26 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.51E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.963E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.65  (KowWin est)
  Log Kaw used:  -4.209  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.859
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4655
   Biowin2 (Non-Linear Model)     :   0.1818
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5880  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3271  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1442
   Biowin6 (MITI Non-Linear Model):   0.0767
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0075
 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):  11.1 Pa (0.0829 mm Hg)
  Log Koa (Koawin est  ): 6.859
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.71E-007 
       Octanol/air (Koa) model:  1.77E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  9.8E-006 
       Mackay model           :  2.17E-005 
       Octanol/air (Koa) model:  0.000142 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 108.0709 E-12 cm3/molecule-sec
      Half-Life =     0.099 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.188 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 1.58E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1959
      Log Koc:  3.292 

 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 = 1.339 (BCF = 21.84)
       log Kow used: 2.65 (estimated)

 Volatilization from Water:
    Henry LC:  1.51E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      493.7  hours   (20.57 days)
    Half-Life from Model Lake :       5492  hours   (228.8 days)

 Removal In Wastewater Treatment:
    Total removal:               3.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.49  percent
    Total to Air:                0.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           2.01         1000       
   Water     21.9            900          1000       
   Soil      77.8            1.8e+003     1000       
   Sediment  0.238           8.1e+003     0          
     Persistence Time: 957 hr

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