ChemSpider 2D Image | Methafurylene | C14H19N3O

Methafurylene

  • Molecular FormulaC14H19N3O
  • Average mass245.320 Da
  • Monoisotopic mass245.152817 Da
  • ChemSpider ID20265

More details:






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

1,2-Ethanediamine, N1-(2-furanylmethyl)-N2,N2-dimethyl-N1-2-pyridinyl- [ACD/Index Name]
2-[(2-Dimethylaminoethyl)furfurylamino]pyridine
531-06-6 [RN]
Ethane-1,2-diamine, N-furan-2-ylmethyl-N',N'-dimethyl-N-(pyridin-2-yl)-
Methafurylene [Wiki]
N-(2-Furanylmethyl)-N',N'-dimethyl-N-2-pyridinyl-1,2-ethanediamine
N'-(2-Furylmethyl)-N'-(2-pyridyl)-N,N-dimethylethylenediamine
N-(2-Furylmethyl)-N',N'-dimethyl-N-(2-pyridinyl)-1,2-ethandiamin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-N',N'-dimethyl-N-(2-pyridinyl)-1,2-ethanediamine [ACD/IUPAC Name]
N-(2-Furylméthyl)-N',N'-diméthyl-N-(2-pyridinyl)-1,2-éthanediamine [French] [ACD/IUPAC Name]
More...

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

F-151 [DBID]
NSC 35569 [DBID]
NSC35569 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 364.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 61.1±3.0 kJ/mol
Flash Point: 174.2±26.5 °C
Index of Refraction: 1.576
Molar Refractivity: 73.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.00
ACD/LogD (pH 5.5): -0.83
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.37
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.60
Polar Surface Area: 33 Å2
Polarizability: 29.0±0.5 10-24cm3
Surface Tension: 45.8±3.0 dyne/cm
Molar Volume: 220.9±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) =  2.10

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.25  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.06E-005  (Modified Grain method)
    Subcooled liquid VP: 0.00028 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):  4124
       log Kow used: 2.10 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.0614e+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 :   5.95E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.178E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.10  (KowWin est)
  Log Kaw used:  -9.614  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.714
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0657
   Biowin2 (Non-Linear Model)     :   0.0014
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9333  (months      )
   Biowin4 (Primary Survey Model) :   2.8991  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1194
   Biowin6 (MITI Non-Linear Model):   0.0062
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4551
 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):  0.0373 Pa (0.00028 mm Hg)
  Log Koa (Koawin est  ): 11.714
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.04E-005 
       Octanol/air (Koa) model:  0.127 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00289 
       Mackay model           :  0.00639 
       Octanol/air (Koa) model:  0.91 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 227.0302 E-12 cm3/molecule-sec
      Half-Life =     0.047 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.565 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00464 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7588
      Log Koc:  3.880 

 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 = 0.916 (BCF = 8.244)
       log Kow used: 2.10 (estimated)

 Volatilization from Water:
    Henry LC:  5.95E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.541E+008  hours   (6.422E+006 days)
    Half-Life from Model Lake : 1.681E+009  hours   (7.006E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               2.35  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.25  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       4.08e-005       1.13         1000       
   Water     21.1            1.44e+003    1000       
   Soil      78.8            2.88e+003    1000       
   Sediment  0.0945          1.3e+004     0          
     Persistence Time: 1.99e+003 hr




                    

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