ChemSpider 2D Image | N-[4-(dimethylamino)benzyl]-N-(2-furylmethyl)amine | C14H18N2O

N-[4-(dimethylamino)benzyl]-N-(2-furylmethyl)amine

  • Molecular FormulaC14H18N2O
  • Average mass230.305 Da
  • Monoisotopic mass230.141907 Da
  • ChemSpider ID678646

More details:

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

(4-{[(Furan-2-ylmethyl)-amino]-methyl}-phenyl)-dimethyl-amine
289490-62-6 [RN]
2-Furanmethanamine, N-[[4-(dimethylamino)phenyl]methyl]- [ACD/Index Name]
4-(((furan-2-ylmethyl)amino)methyl)-N,N-dimethylaniline
4-{[(2-Furylmethyl)amino]methyl}-N,N-dimethylanilin [German] [ACD/IUPAC Name]
4-{[(2-Furylmethyl)amino]methyl}-N,N-dimethylaniline [ACD/IUPAC Name]
4-{[(2-Furylméthyl)amino]méthyl}-N,N-diméthylaniline [French] [ACD/IUPAC Name]
N-[4-(dimethylamino)benzyl]-N-(2-furylmethyl)amine
(4-{[(2-furylmethyl)amino]methyl}phenyl)dimethylamine
(4-{[(Furan-2-ylmethyl)-amino]-methyl}-phenyl)-dimethylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04881739 [DBID]
ChemDiv2_003188 [DBID]
MFCD00444226 [DBID]

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

    Density: 1.1±0.1 g/cm3
    Boiling Point: 345.3±27.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 58.9±3.0 kJ/mol
    Flash Point: 162.6±23.7 °C
    Index of Refraction: 1.578
    Molar Refractivity: 70.5±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 0
    ACD/LogP: 2.69
    ACD/LogD (pH 5.5): 0.16
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.63
    ACD/LogD (pH 7.4): 1.81
    ACD/BCF (pH 7.4): 7.70
    ACD/KOC (pH 7.4): 73.46
    Polar Surface Area: 28 Å2
    Polarizability: 27.9±0.5 10-24cm3
    Surface Tension: 41.7±3.0 dyne/cm
    Molar Volume: 212.6±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) =  2.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  329.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  103.72  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.01E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000412 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):  1279
       log Kow used: 2.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5028.2 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.72E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.661E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.79  (KowWin est)
  Log Kaw used:  -7.153  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.943
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5865
   Biowin2 (Non-Linear Model)     :   0.2019
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4599  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0776
   Biowin6 (MITI Non-Linear Model):   0.0098
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9033
 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):  0.0549 Pa (0.000412 mm Hg)
  Log Koa (Koawin est  ): 9.943
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.46E-005 
       Octanol/air (Koa) model:  0.00215 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00197 
       Mackay model           :  0.00435 
       Octanol/air (Koa) model:  0.147 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 282.9020 E-12 cm3/molecule-sec
      Half-Life =     0.038 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    27.222 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5476
      Log Koc:  3.738 

 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 = 1.449 (BCF = 28.09)
       log Kow used: 2.79 (estimated)

 Volatilization from Water:
    Henry LC:  1.72E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.166E+005  hours   (2.152E+004 days)
    Half-Life from Model Lake : 5.636E+006  hours   (2.348E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.25  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     4.14  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       0.0103          0.907        1000       
   Water     15.5            900          1000       
   Soil      84.3            1.8e+003     1000       
   Sediment  0.224           8.1e+003     0          
     Persistence Time: 1.47e+003 hr

    Click to predict properties on the Chemicalize site


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