ChemSpider 2D Image | N-Furfuryl-p-toluidine | C12H13NO

N-Furfuryl-p-toluidine

  • Molecular FormulaC12H13NO
  • Average mass187.238 Da
  • Monoisotopic mass187.099716 Da
  • ChemSpider ID484538

More details:






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

2-Furanmethanamine, N-(4-methylphenyl)- [ACD/Index Name]
3139-27-3 [RN]
Furan-2-ylmethyl-p-tolyl-amine
N-(2-Furylmethyl)-4-methylanilin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-4-methylaniline [ACD/IUPAC Name]
N-(2-Furylméthyl)-4-méthylaniline [French] [ACD/IUPAC Name]
N-(furan-2-ylmethyl)-4-methylaniline
N-(p-Tolyl)furfurylamine
N-[(furan-2-yl)methyl]-4-methylaniline
N1-(2-furylmethyl)-4-methylaniline
More...

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

MFCD00830575 [DBID]
ZINC06015688 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 292.7±20.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.2±3.0 kJ/mol
Flash Point: 130.8±21.8 °C
Index of Refraction: 1.597
Molar Refractivity: 57.5±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 2.88
ACD/BCF (pH 5.5): 90.21
ACD/KOC (pH 5.5): 860.33
ACD/LogD (pH 7.4): 2.90
ACD/BCF (pH 7.4): 95.03
ACD/KOC (pH 7.4): 906.31
Polar Surface Area: 25 Å2
Polarizability: 22.8±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 168.7±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) =  2.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  287.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  69.05  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00149  (Modified Grain method)
    Subcooled liquid VP: 0.00386 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):  154
       log Kow used: 2.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  215.82 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.72E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.384E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.95  (KowWin est)
  Log Kaw used:  -4.818  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.768
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4793
   Biowin2 (Non-Linear Model)     :   0.2729
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5756  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4007  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0407
   Biowin6 (MITI Non-Linear Model):   0.0438
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4889
 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):  0.515 Pa (0.00386 mm Hg)
  Log Koa (Koawin est  ): 7.768
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-006 
       Octanol/air (Koa) model:  1.44E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00021 
       Mackay model           :  0.000466 
       Octanol/air (Koa) model:  0.00115 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 161.7511 E-12 cm3/molecule-sec
      Half-Life =     0.066 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.794 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000338 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2296
      Log Koc:  3.361 

 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 = 1.570 (BCF = 37.16)
       log Kow used: 2.95 (estimated)

 Volatilization from Water:
    Henry LC:  3.72E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2155  hours   (89.79 days)
    Half-Life from Model Lake : 2.362E+004  hours   (984.3 days)

 Removal In Wastewater Treatment:
    Total removal:               5.31  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.17  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0733          1.59         1000       
   Water     19.8            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.403           8.1e+003     0          
     Persistence Time: 1.02e+003 hr




                    

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