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ChemSpider 2D Image | 1-(1-Benzhydrylazetidin-3-yl)pyrrolidine | C20H24N2

1-(1-Benzhydrylazetidin-3-yl)pyrrolidine

  • Molecular FormulaC20H24N2
  • Average mass292.418 Da
  • Monoisotopic mass292.193939 Da
  • ChemSpider ID8441840

More details:

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

1-(1-Benzhydrylazetidin-3-yl)pyrrolidine
1-[1-(Diphenylmethyl)-3-azetidinyl]pyrrolidin [German] [ACD/IUPAC Name]
1-[1-(Diphenylmethyl)-3-azetidinyl]pyrrolidine [ACD/IUPAC Name]
1-[1-(Diphénylméthyl)-3-azétidinyl]pyrrolidine [French] [ACD/IUPAC Name]
55438-67-0 [RN]
Pyrrolidine, 1-[1-(diphenylmethyl)-3-azetidinyl]- [ACD/Index Name]
1-[1-(DIPHENYLMETHYL)-3-AZETIDINYL]-PYRROLIDINE
1-[1-(DIPHENYLMETHYL)AZETIDIN-3-YL]PYRROLIDINE
MFCD09264479

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

Density: 1.1±0.1 g/cm3
Boiling Point: 399.4±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.0±3.0 kJ/mol
Flash Point: 177.5±12.9 °C
Index of Refraction: 1.625
Molar Refractivity: 91.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.77
ACD/LogD (pH 5.5): 1.29
ACD/BCF (pH 5.5): 1.60
ACD/KOC (pH 5.5): 10.94
ACD/LogD (pH 7.4): 3.02
ACD/BCF (pH 7.4): 86.16
ACD/KOC (pH 7.4): 590.30
Polar Surface Area: 6 Å2
Polarizability: 36.1±0.5 10-24cm3
Surface Tension: 50.8±3.0 dyne/cm
Molar Volume: 257.6±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  394.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  143.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.22E-007  (Modified Grain method)
    Subcooled liquid VP: 1.16E-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):  84.83
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  145.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.37E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.275E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -8.658  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.418
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4540
   Biowin2 (Non-Linear Model)     :   0.1201
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0874  (months      )
   Biowin4 (Primary Survey Model) :   2.8596  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1243
   Biowin6 (MITI Non-Linear Model):   0.0078
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4791
 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):  0.00155 Pa (1.16E-005 mm Hg)
  Log Koa (Koawin est  ): 12.418
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00194 
       Octanol/air (Koa) model:  0.643 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0655 
       Mackay model           :  0.134 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 137.4040 E-12 cm3/molecule-sec
      Half-Life =     0.078 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.934 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.812E+005
      Log Koc:  5.682 

 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 = 2.197 (BCF = 157.2)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  5.37E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.864E+007  hours   (7.769E+005 days)
    Half-Life from Model Lake : 2.034E+008  hours   (8.475E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.000274        1.87         1000       
   Water     8.82            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.87e+003 hr

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