ChemSpider 2D Image | N-Methyl-1-[5-(3-pyridinyloxy)-2-furyl]methanamine | C11H12N2O2

N-Methyl-1-[5-(3-pyridinyloxy)-2-furyl]methanamine

  • Molecular FormulaC11H12N2O2
  • Average mass204.225 Da
  • Monoisotopic mass204.089874 Da
  • ChemSpider ID5503160

More details:

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

2-Furanmethanamine, N-methyl-5-(3-pyridinyloxy)- [ACD/Index Name]
859850-77-4 [RN]
N-Methyl-1-[5-(3-pyridinyloxy)-2-furyl]methanamin [German] [ACD/IUPAC Name]
N-Methyl-1-[5-(3-pyridinyloxy)-2-furyl]methanamine [ACD/IUPAC Name]
N-Méthyl-1-[5-(3-pyridinyloxy)-2-furyl]méthanamine [French] [ACD/IUPAC Name]
N-Methyl-1-[5-(Pyridin-3-Yloxy)furan-2-Yl]methanamine
N-METHYL-N-[[5-(PYRIDIN-3-YLOXY)-2-FURYL]METHYL]AMINE
N-methyl-N-{[5-(pyridin-3-yloxy)-2-furyl]methyl}amine
[859850-77-4] [RN]
2-FURANMETHANAMINE,N-METHYL-5-(3-PYRIDINYLOXY)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 308.0±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.9±3.0 kJ/mol
Flash Point: 140.1±26.5 °C
Index of Refraction: 1.546
Molar Refractivity: 56.2±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -1.18
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.46
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 13.13
Polar Surface Area: 47 Å2
Polarizability: 22.3±0.5 10-24cm3
Surface Tension: 41.5±3.0 dyne/cm
Molar Volume: 177.7±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) =  1.77

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.39  (Adapted Stein & Brown method)
    Melting Pt (deg C):  95.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000245  (Modified Grain method)
    Subcooled liquid VP: 0.00118 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):  1.298e+004
       log Kow used: 1.77 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4875e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.84E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.072E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.77  (KowWin est)
  Log Kaw used:  -8.804  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.574
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7815
   Biowin2 (Non-Linear Model)     :   0.8616
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5000  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6547  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2936
   Biowin6 (MITI Non-Linear Model):   0.1019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1730
 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):  0.157 Pa (0.00118 mm Hg)
  Log Koa (Koawin est  ): 10.574
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.91E-005 
       Octanol/air (Koa) model:  0.0092 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000688 
       Mackay model           :  0.00152 
       Octanol/air (Koa) model:  0.424 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 198.3978 E-12 cm3/molecule-sec
      Half-Life =     0.054 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.647 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00111 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4537
      Log Koc:  3.657 

 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 = 0.665 (BCF = 4.624)
       log Kow used: 1.77 (estimated)

 Volatilization from Water:
    Henry LC:  3.84E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.179E+007  hours   (9.079E+005 days)
    Half-Life from Model Lake : 2.377E+008  hours   (9.904E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.99  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       0.000399        1.29         1000       
   Water     27.5            900          1000       
   Soil      72.4            1.8e+003     1000       
   Sediment  0.0841          8.1e+003     0          
     Persistence Time: 1.3e+003 hr

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