ChemSpider 2D Image | [(oxolan-2-yl)methyl](4-phenylbutan-2-yl)amine | C15H23NO

[(oxolan-2-yl)methyl](4-phenylbutan-2-yl)amine

  • Molecular FormulaC15H23NO
  • Average mass233.349 Da
  • Monoisotopic mass233.177963 Da
  • ChemSpider ID2410825

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

[(oxolan-2-yl)methyl](4-phenylbutan-2-yl)amine
2-Furanmethanamine, tetrahydro-N-(1-methyl-3-phenylpropyl)- [ACD/Index Name]
416866-88-1 [RN]
4-Phenyl-N-(tetrahydro-2-furanylmethyl)-2-butanamin [German] [ACD/IUPAC Name]
4-Phenyl-N-(tetrahydro-2-furanylmethyl)-2-butanamine [ACD/IUPAC Name]
4-Phényl-N-(tétrahydro-2-furanylméthyl)-2-butanamine [French] [ACD/IUPAC Name]
N-(1-methyl-3-phenylpropyl)-N-(tetrahydrofuran-2-ylmethyl)amine
(1-methyl-3-phenylpropyl)(oxolan-2-ylmethyl)amine
(1-methyl-3-phenylpropyl)(tetrahydro-2-furanylmethyl)amine
(1-Methyl-3-phenyl-propyl)-(tetrahydro-furan-2-ylmethyl)-amine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 09806067 [DBID]
MFCD01453953 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 349.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 147.2±12.6 °C
Index of Refraction: 1.514
Molar Refractivity: 71.3±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): -0.22
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.68
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 5.76
Polar Surface Area: 21 Å2
Polarizability: 28.3±0.5 10-24cm3
Surface Tension: 37.5±3.0 dyne/cm
Molar Volume: 236.7±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) =  3.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  323.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  81.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000166  (Modified Grain method)
    Subcooled liquid VP: 0.000571 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):  331.9
       log Kow used: 3.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  670.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.536E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (KowWin est)
  Log Kaw used:  -6.709  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.169
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6257
   Biowin2 (Non-Linear Model)     :   0.4383
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6464  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4810  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1583
   Biowin6 (MITI Non-Linear Model):   0.0591
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1387
 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):  0.0761 Pa (0.000571 mm Hg)
  Log Koa (Koawin est  ): 10.169
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.94E-005 
       Octanol/air (Koa) model:  0.00362 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00142 
       Mackay model           :  0.00314 
       Octanol/air (Koa) model:  0.225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 122.8709 E-12 cm3/molecule-sec
      Half-Life =     0.087 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.045 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00228 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3524
      Log Koc:  3.547 

 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 = 1.962 (BCF = 91.58)
       log Kow used: 3.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.871E+005  hours   (7796 days)
    Half-Life from Model Lake : 2.041E+006  hours   (8.506E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              12.15  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    11.98  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       0.0256          2.09         1000       
   Water     13.5            900          1000       
   Soil      85.6            1.8e+003     1000       
   Sediment  0.889           8.1e+003     0          
     Persistence Time: 1.52e+003 hr




                    

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