ChemSpider 2D Image | benzyl(oxolan-2-ylmethyl)amine | C12H17NO

benzyl(oxolan-2-ylmethyl)amine

  • Molecular FormulaC12H17NO
  • Average mass191.270 Da
  • Monoisotopic mass191.131012 Da
  • ChemSpider ID2403051

More details:

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

183275-87-8 [RN]
1-Phenyl-N-(tetrahydro-2-furanylmethyl)methanamin [German] [ACD/IUPAC Name]
1-Phenyl-N-(tetrahydro-2-furanylmethyl)methanamine [ACD/IUPAC Name]
1-Phényl-N-(tétrahydro-2-furanylméthyl)méthanamine [French] [ACD/IUPAC Name]
1-phenyl-N-(tetrahydrofuran-2-ylmethyl)methanamine
2-Furanmethanamine, tetrahydro-N-(phenylmethyl)- [ACD/Index Name]
benzyl(oxolan-2-ylmethyl)amine
Benzyl-(tetrahydrofuran-2-yl-methyl)amine
benzyl[(oxolan-2-yl)methyl]amine
N-benzyl-1-(tetrahydrofuran-2-yl)methanamine
More...

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

AG-390/25100008 [DBID]
BAS 04881654 [DBID]
CCRIS 4693 [DBID]
IFLab1_005669 [DBID]
MFCD03001392 [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: 294.1±13.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 53.4±3.0 kJ/mol
    Flash Point: 118.8±9.3 °C
    Index of Refraction: 1.527
    Molar Refractivity: 57.5±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 1.58
    ACD/LogD (pH 5.5): -0.80
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): 0.74
    ACD/BCF (pH 7.4): 1.03
    ACD/KOC (pH 7.4): 15.07
    Polar Surface Area: 21 Å2
    Polarizability: 22.8±0.5 10-24cm3
    Surface Tension: 39.7±3.0 dyne/cm
    Molar Volume: 186.8±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  288.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.67  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00161  (Modified Grain method)
    Subcooled liquid VP: 0.00353 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):  8638
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13392 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.691E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -7.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.139
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5910
   Biowin2 (Non-Linear Model)     :   0.4433
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8143  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6102  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2843
   Biowin6 (MITI Non-Linear Model):   0.1299
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1952
 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):  0.471 Pa (0.00353 mm Hg)
  Log Koa (Koawin est  ): 9.139
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.37E-006 
       Octanol/air (Koa) model:  0.000338 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00023 
       Mackay model           :  0.00051 
       Octanol/air (Koa) model:  0.0263 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 106.6363 E-12 cm3/molecule-sec
      Half-Life =     0.100 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.204 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00037 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  639.7
      Log Koc:  2.806 

 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 = 0.884 (BCF = 7.655)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.969E+005  hours   (1.654E+004 days)
    Half-Life from Model Lake :  4.33E+006  hours   (1.804E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.30  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.21  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       0.0338          2.41         1000       
   Water     23.3            360          1000       
   Soil      76.6            720          1000       
   Sediment  0.0878          3.24e+003    0          
     Persistence Time: 658 hr

    Click to predict properties on the Chemicalize site


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