ChemSpider 2D Image | 1-(2-Furyl)-3-methyl-N-(1-phenylethyl)-3-buten-1-amine | C17H21NO

1-(2-Furyl)-3-methyl-N-(1-phenylethyl)-3-buten-1-amine

  • Molecular FormulaC17H21NO
  • Average mass255.355 Da
  • Monoisotopic mass255.162308 Da
  • ChemSpider ID2194413

More details:

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

(1-Furan-2-yl-3-methyl-but-3-enyl)-(1-phenyl-ethyl)-amine
1-(2-Furyl)-3-methyl-N-(1-phenylethyl)-3-buten-1-amin [German] [ACD/IUPAC Name]
1-(2-Furyl)-3-methyl-N-(1-phenylethyl)-3-buten-1-amine [ACD/IUPAC Name]
1-(2-Furyl)-3-méthyl-N-(1-phényléthyl)-3-butén-1-amine [French] [ACD/IUPAC Name]
2-Furanmethanamine, α-(2-methyl-2-propen-1-yl)-N-(1-phenylethyl)- [ACD/Index Name]
1-(2-Furyl)-3-methyl-N-(1-phenylethyl)but-3-en-1-amine
1-(furan-2-yl)-3-methyl-N-(1-phenylethyl)but-3-en-1-amine
433689-22-6 [RN]

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

BAS 05614540 [DBID]
ChemDiv3_004976 [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: 324.2±30.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.7 mmHg at 25°C
    Enthalpy of Vaporization: 56.6±3.0 kJ/mol
    Flash Point: 149.9±24.6 °C
    Index of Refraction: 1.535
    Molar Refractivity: 78.9±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 1.89
    ACD/BCF (pH 5.5): 5.01
    ACD/KOC (pH 5.5): 27.51
    ACD/LogD (pH 7.4): 3.56
    ACD/BCF (pH 7.4): 233.56
    ACD/KOC (pH 7.4): 1281.43
    Polar Surface Area: 25 Å2
    Polarizability: 31.3±0.5 10-24cm3
    Surface Tension: 35.6±3.0 dyne/cm
    Molar Volume: 253.5±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) =  4.84

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  335.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000298 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):  16.52
       log Kow used: 4.84 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  20.509 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.92E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.446E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.84  (KowWin est)
  Log Kaw used:  -4.795  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.635
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9079
   Biowin2 (Non-Linear Model)     :   0.9082
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6813  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5275  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0946
   Biowin6 (MITI Non-Linear Model):   0.0423
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2541
 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):  0.0397 Pa (0.000298 mm Hg)
  Log Koa (Koawin est  ): 9.635
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.55E-005 
       Octanol/air (Koa) model:  0.00106 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00272 
       Mackay model           :  0.006 
       Octanol/air (Koa) model:  0.0781 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 256.7966 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    29.989 Min
   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): 0.00436 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.77E+005
      Log Koc:  5.248 

 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 = 3.028 (BCF = 1066)
       log Kow used: 4.84 (estimated)

 Volatilization from Water:
    Henry LC:  3.92E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2388  hours   (99.52 days)
    Half-Life from Model Lake : 2.619E+004  hours   (1091 days)

 Removal In Wastewater Treatment:
    Total removal:              72.00  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.35  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0341          0.958        1000       
   Water     13              900          1000       
   Soil      66              1.8e+003     1000       
   Sediment  21              8.1e+003     0          
     Persistence Time: 1.32e+003 hr

    Click to predict properties on the Chemicalize site


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