ChemSpider 2D Image | 1-Benzyl-3-azetidinamine | C10H14N2

1-Benzyl-3-azetidinamine

  • Molecular FormulaC10H14N2
  • Average mass162.232 Da
  • Monoisotopic mass162.115692 Da
  • ChemSpider ID8373338

More details:






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

1-(Phenylmethyl)-3-azetidinamine
1-Benzyl-3-azetidinamine [ACD/IUPAC Name]
1-Benzylazetidin-3-amine
223381-58-6 [RN]
MFCD11617818 [MDL number]
[223381-58-6] [RN]
1307683-81-3 [RN]
1-Benzyl-3-amino-azetidine
1-Benzyl-azetidin-3-ylamine
3-Amino-1-benzylazetidine
More...

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

CCRIS 4693 [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: 241.1±33.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 47.8±3.0 kJ/mol
    Flash Point: 90.6±20.5 °C
    Index of Refraction: 1.593
    Molar Refractivity: 50.1±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 0.69
    ACD/LogD (pH 5.5): -2.09
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -0.81
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.42
    Polar Surface Area: 29 Å2
    Polarizability: 19.9±0.5 10-24cm3
    Surface Tension: 47.6±3.0 dyne/cm
    Molar Volume: 147.9±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) =  0.58
    
     Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
        Boiling Pt (deg C):  266.21  (Adapted Stein & Brown method)
        Melting Pt (deg C):  62.72  (Mean or Weighted MP)
        VP(mm Hg,25 deg C):  0.00512  (Modified Grain method)
        Subcooled liquid VP: 0.0115 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):  2.174e+005
           log Kow used: 0.58 (estimated)
           no-melting pt equation used
    
     Water Sol Estimate from Fragments:
        Wat Sol (v1.01 est) =  2.7721e+005 mg/L
    
     ECOSAR Class Program (ECOSAR v0.99h):
        Class(es) found:
           Aliphatic Amines
    
     Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
       Bond Method :   1.78E-010  atm-m3/mole
       Group Method:   Incomplete
     Henrys LC [VP/WSol estimate using EPI values]:  5.028E-009 atm-m3/mole
    
     Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
      Log Kow used:  0.58  (KowWin est)
      Log Kaw used:  -8.138  (HenryWin est)
          Log Koa (KOAWIN v1.10 estimate):  8.718
          Log Koa (experimental database):  None
    
     Probability of Rapid Biodegradation (BIOWIN v4.10):
       Biowin1 (Linear Model)         :   0.7470
       Biowin2 (Non-Linear Model)     :   0.8008
     Expert Survey Biodegradation Results:
       Biowin3 (Ultimate Survey Model):   2.6323  (weeks-months)
       Biowin4 (Primary Survey Model) :   3.3738  (days-weeks  )
     MITI Biodegradation Probability:
       Biowin5 (MITI Linear Model)    :   0.2152
       Biowin6 (MITI Non-Linear Model):   0.0785
     Anaerobic Biodegradation Probability:
       Biowin7 (Anaerobic Linear Model): -0.5284
     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):  1.53 Pa (0.0115 mm Hg)
      Log Koa (Koawin est  ): 8.718
       Kp (particle/gas partition coef. (m3/ug)):
           Mackay model           :  1.96E-006 
           Octanol/air (Koa) model:  0.000128 
       Fraction sorbed to airborne particulates (phi):
           Junge-Pankow model     :  7.07E-005 
           Mackay model           :  0.000156 
           Octanol/air (Koa) model:  0.0102 
    
     Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
       Hydroxyl Radicals Reaction:
          OVERALL OH Rate Constant =  63.1571 E-12 cm3/molecule-sec
          Half-Life =     0.169 Days (12-hr day; 1.5E6 OH/cm3)
          Half-Life =     2.032 Hrs
       Ozone Reaction:
          No Ozone Reaction Estimation
       Fraction sorbed to airborne particulates (phi): 0.000114 (Junge,Mackay)
        Note: the sorbed fraction may be resistant to atmospheric oxidation
    
     Soil Adsorption Coefficient (PCKOCWIN v1.66):
          Koc    :  1713
          Log Koc:  3.234 
    
     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 = 0.500 (BCF = 3.162)
           log Kow used: 0.58 (estimated)
    
     Volatilization from Water:
        Henry LC:  1.78E-010 atm-m3/mole  (estimated by Bond SAR Method)
        Half-Life from Model River:  4.19E+006  hours   (1.746E+005 days)
        Half-Life from Model Lake :  4.57E+007  hours   (1.904E+006 days)
    
     Removal In Wastewater Treatment:
        Total removal:               1.86  percent
        Total biodegradation:        0.09  percent
        Total sludge adsorption:     1.77  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       0.0024          4.07         1000       
       Water     44.1            900          1000       
       Soil      55.9            1.8e+003     1000       
       Sediment  0.0877          8.1e+003     0          
         Persistence Time: 1e+003 hr
    
    
    
    
                        

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