ChemSpider 2D Image | N-(2-Furylmethyl)-1-(4-methoxyphenyl)-3-buten-1-amine | C16H19NO2

N-(2-Furylmethyl)-1-(4-methoxyphenyl)-3-buten-1-amine

  • Molecular FormulaC16H19NO2
  • Average mass257.328 Da
  • Monoisotopic mass257.141571 Da
  • ChemSpider ID2402720

More details:

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

2-Furanmethanamine, N-[1-(4-methoxyphenyl)-3-buten-1-yl]- [ACD/Index Name]
N-(2-Furylmethyl)-1-(4-methoxyphenyl)-3-buten-1-amin [German] [ACD/IUPAC Name]
N-(2-Furylmethyl)-1-(4-methoxyphenyl)-3-buten-1-amine [ACD/IUPAC Name]
N-(2-Furylméthyl)-1-(4-méthoxyphényl)-3-butén-1-amine [French] [ACD/IUPAC Name]
N-(2-Furylmethyl)-1-(4-methoxyphenyl)but-3-en-1-amine
(2-furylmethyl)[1-(4-methoxyphenyl)but-3-enyl]amine
(FURAN-2-YLMETHYL)[1-(4-METHOXYPHENYL)BUT-3-EN-1-YL]AMINE
[(FURAN-2-YL)METHYL][1-(4-METHOXYPHENYL)BUT-3-EN-1-YL]AMINE
[340025-61-8] [RN]
2-furanylmethyl-[(1S)-1-(4-methoxyphenyl)but-3-enyl]ammonium
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 04444724 [DBID]
MFCD03446182 [DBID]
MLS000122165 [DBID]
SMR000119560 [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: 363.1±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.9±3.0 kJ/mol
Flash Point: 173.4±27.9 °C
Index of Refraction: 1.540
Molar Refractivity: 76.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.67
ACD/LogD (pH 5.5): 1.30
ACD/BCF (pH 5.5): 1.50
ACD/KOC (pH 5.5): 9.47
ACD/LogD (pH 7.4): 3.01
ACD/BCF (pH 7.4): 76.52
ACD/KOC (pH 7.4): 483.17
Polar Surface Area: 34 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 37.0±3.0 dyne/cm
Molar Volume: 243.9±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) =  3.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  346.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  108.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000164 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):  91.58
       log Kow used: 3.96 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  41.874 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.133E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.96  (KowWin est)
  Log Kaw used:  -6.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.299
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9108
   Biowin2 (Non-Linear Model)     :   0.9378
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5968  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5969  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2356
   Biowin6 (MITI Non-Linear Model):   0.0869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2750
 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):  0.0219 Pa (0.000164 mm Hg)
  Log Koa (Koawin est  ): 10.299
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000137 
       Octanol/air (Koa) model:  0.00489 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00493 
       Mackay model           :  0.0109 
       Octanol/air (Koa) model:  0.281 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 248.6700 E-12 cm3/molecule-sec
      Half-Life =     0.043 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.516 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00789 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.93E+004
      Log Koc:  4.693 

 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 = 2.347 (BCF = 222.3)
       log Kow used: 3.96 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 8.386E+004  hours   (3494 days)
    Half-Life from Model Lake :  9.15E+005  hours   (3.812E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              28.27  percent
    Total biodegradation:        0.31  percent
    Total sludge adsorption:    27.96  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       0.028           0.988        1000       
   Water     15              900          1000       
   Soil      81.7            1.8e+003     1000       
   Sediment  3.23            8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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