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ChemSpider 2D Image | 1-Benzhydryl-N,N-dimethylazetidin-3-amine | C18H22N2

1-Benzhydryl-N,N-dimethylazetidin-3-amine

  • Molecular FormulaC18H22N2
  • Average mass266.381 Da
  • Monoisotopic mass266.178314 Da
  • ChemSpider ID8643563

More details:

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

1-(Diphenylmethyl)-N,N-dimethyl-3-azetidinamin [German] [ACD/IUPAC Name]
1-(Diphenylmethyl)-N,N-dimethyl-3-azetidinamine [ACD/IUPAC Name]
1-(Diphénylméthyl)-N,N-diméthyl-3-azétidinamine [French] [ACD/IUPAC Name]
1-Benzhydryl-N,N-dimethylazetidin-3-amine
3-Azetidinamine, 1-(diphenylmethyl)-N,N-dimethyl- [ACD/Index Name]
55438-79-4 [RN]
(1-Benzhydrylazetidin-3-yl)dimethylamine
(S)-3-((tert-Butoxycarbonyl)amino)-4-hydroxybutanoic acid
MFCD09264480

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.1±0.1 g/cm3
    Boiling Point: 353.9±42.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.8 mmHg at 25°C
    Enthalpy of Vaporization: 59.9±3.0 kJ/mol
    Flash Point: 153.6±15.7 °C
    Index of Refraction: 1.613
    Molar Refractivity: 84.9±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 2.91
    ACD/LogD (pH 5.5): 1.03
    ACD/BCF (pH 5.5): 1.06
    ACD/KOC (pH 5.5): 8.75
    ACD/LogD (pH 7.4): 2.72
    ACD/BCF (pH 7.4): 52.97
    ACD/KOC (pH 7.4): 435.57
    Polar Surface Area: 6 Å2
    Polarizability: 33.7±0.5 10-24cm3
    Surface Tension: 46.4±5.0 dyne/cm
    Molar Volume: 244.0±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) =  2.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  361.16  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.59  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.48E-006  (Modified Grain method)
    Subcooled liquid VP: 7.16E-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):  661.4
       log Kow used: 2.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  636.17 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.91E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.964E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.89  (KowWin est)
  Log Kaw used:  -8.549  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.439
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4664
   Biowin2 (Non-Linear Model)     :   0.1650
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1449  (months      )
   Biowin4 (Primary Survey Model) :   2.8972  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1249
   Biowin6 (MITI Non-Linear Model):   0.0067
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.1582
 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):  0.00955 Pa (7.16E-005 mm Hg)
  Log Koa (Koawin est  ): 11.439
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000314 
       Octanol/air (Koa) model:  0.0675 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0112 
       Mackay model           :  0.0245 
       Octanol/air (Koa) model:  0.844 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 124.4493 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.031 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0179 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.16E+005
      Log Koc:  5.065 

 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 = 1.527 (BCF = 33.64)
       log Kow used: 2.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.91E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.383E+007  hours   (5.762E+005 days)
    Half-Life from Model Lake : 1.509E+008  hours   (6.286E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               4.86  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.74  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       0.000361        2.06         1000       
   Water     11.3            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  0.22            1.3e+004     0          
     Persistence Time: 2.62e+003 hr

    Click to predict properties on the Chemicalize site


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