ChemSpider 2D Image | 5-Methylfurfurylamine | C6H9NO

5-Methylfurfurylamine

  • Molecular FormulaC6H9NO
  • Average mass111.142 Da
  • Monoisotopic mass111.068413 Da
  • ChemSpider ID2006805

More details:

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

(5-methylfuran-2-yl)methanamine
1-(5-Methyl-2-furyl)methanamin [German] [ACD/IUPAC Name]
1-(5-Methyl-2-furyl)methanamine [ACD/IUPAC Name]
1-(5-Méthyl-2-furyl)méthanamine [French] [ACD/IUPAC Name]
1-(5-methylfuran-2-yl)methanamine
14003-16-8 [RN]
2-Furanmethanamine, 5-methyl- [ACD/Index Name]
5-Methyl-2-furanmethanamine
5-Methyl-2-furylmethylamine
5-Methylfurfurylamine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00143471 [DBID]
415626_ALDRICH [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: 161.2±25.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.3 mmHg at 25°C
Enthalpy of Vaporization: 39.8±3.0 kJ/mol
Flash Point: 51.3±23.2 °C
Index of Refraction: 1.499
Molar Refractivity: 31.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 0.71
ACD/LogD (pH 5.5): -2.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.96
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.16
Polar Surface Area: 39 Å2
Polarizability: 12.6±0.5 10-24cm3
Surface Tension: 35.5±3.0 dyne/cm
Molar Volume: 108.5±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) =  0.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  168.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  10.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.71  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.579e+005
       log Kow used: 0.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0413e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.74E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.584E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.99  (KowWin est)
  Log Kaw used:  -4.560  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.550
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9031
   Biowin2 (Non-Linear Model)     :   0.9576
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9031  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6621  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4170
   Biowin6 (MITI Non-Linear Model):   0.3671
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4434
 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):  207 Pa (1.55 mm Hg)
  Log Koa (Koawin est  ): 5.550
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.45E-008 
       Octanol/air (Koa) model:  8.71E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.24E-007 
       Mackay model           :  1.16E-006 
       Octanol/air (Koa) model:  6.97E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 158.6338 E-12 cm3/molecule-sec
      Half-Life =     0.067 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.809 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.43E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  341.6
      Log Koc:  2.534 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 0.99 (estimated)

 Volatilization from Water:
    Henry LC:  6.74E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      916.9  hours   (38.2 days)
    Half-Life from Model Lake : 1.009E+004  hours   (420.4 days)

 Removal In Wastewater Treatment:
    Total removal:               1.92  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.79  percent
    Total to Air:                0.04  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.23            1.62         1000       
   Water     44.2            360          1000       
   Soil      55.5            720          1000       
   Sediment  0.0884          3.24e+003    0          
     Persistence Time: 353 hr

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