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Search term: 69159-49-5 (Found by approved synonym)
ChemSpider 2D Image | 1-(Diphenylmethyl)-N-methylazetidin-3-amine | C17H20N2

1-(Diphenylmethyl)-N-methylazetidin-3-amine

  • Molecular FormulaC17H20N2
  • Average mass252.354 Da
  • Monoisotopic mass252.162643 Da
  • ChemSpider ID45633

More details:

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

1-(Diphenylmethyl)-N-methylazetidin-3-amine
69159-49-5 [RN]
[69159-49-5] [RN]
1-(Diphenylmethyl)-N-methyl-3-azetidinamine [ACD/IUPAC Name]
1-Benzhydryl-N-methyl-3-azetidinamine
1-benzhydryl-n-methyl-azetidin-3-amine
1-benzhydryl-N-methylazetidin-3-amine
1-Diphenylmethyl-(3-methylamino)azetidine
1-Diphenylmethyl-3-(methylamino)azetidine
3-Azetidinamine, 1-(diphenylmethyl)-N-methyl- [ACD/Index Name]
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 349.0±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.3±3.0 kJ/mol
    Flash Point: 128.6±18.9 °C
    Index of Refraction: 1.617
    Molar Refractivity: 80.1±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.42
    ACD/LogD (pH 5.5): 0.12
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.42
    ACD/LogD (pH 7.4): 1.75
    ACD/BCF (pH 7.4): 6.45
    ACD/KOC (pH 7.4): 60.12
    Polar Surface Area: 15 Å2
    Polarizability: 31.7±0.5 10-24cm3
    Surface Tension: 46.8±5.0 dyne/cm
    Molar Volume: 228.9±5.0 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) =  2.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  359.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.71  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.02E-006  (Modified Grain method)
    Subcooled liquid VP: 7.65E-005 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):  1201
       log Kow used: 2.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1873.9 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.15E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.494E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.68  (KowWin est)
  Log Kaw used:  -8.890  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.570
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8322
   Biowin2 (Non-Linear Model)     :   0.8711
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4551  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2487  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0346
   Biowin6 (MITI Non-Linear Model):   0.0170
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8265
 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):  0.0102 Pa (7.65E-005 mm Hg)
  Log Koa (Koawin est  ): 11.570
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000294 
       Octanol/air (Koa) model:  0.0912 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0105 
       Mackay model           :  0.023 
       Octanol/air (Koa) model:  0.879 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 120.1845 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.068 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0168 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.787E+004
      Log Koc:  4.991 

 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 = 1.364 (BCF = 23.13)
       log Kow used: 2.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.15E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.953E+007  hours   (1.23E+006 days)
    Half-Life from Model Lake : 3.221E+008  hours   (1.342E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               3.73  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.62  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       0.000254        2.14         1000       
   Water     14.6            900          1000       
   Soil      85.3            1.8e+003     1000       
   Sediment  0.168           8.1e+003     0          
     Persistence Time: 1.7e+003 hr

    Click to predict properties on the Chemicalize site


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