ChemSpider 2D Image | 1-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)piperazine | C19H22N2

1-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)piperazine

  • Molecular FormulaC19H22N2
  • Average mass278.391 Da
  • Monoisotopic mass278.178314 Da
  • ChemSpider ID2017618

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

1-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)piperazin [German] [ACD/IUPAC Name]
1-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)piperazine [ACD/IUPAC Name]
1-(10,11-Dihydro-5H-dibenzo[a,d][7]annulén-5-yl)pipérazine [French] [ACD/IUPAC Name]
Piperazine, 1-(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)- [ACD/Index Name]
1-(10,11-Dihydro-5H-dibenzo[a,d][7]annulen-5-yl)piperazine 99%
1-(10,11-Dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)piperazine
1-(10,11-Dihydrodibenzo(a,d)cyclohepten-5-yl)piperazine
1-(6,11-dihydro-5H-dibenzo[1,2-a:1',2'-e][7]annulen-11-yl)piperazine
1-(Dibenzosuberyl)piperazine
1-(Dibenzosuberyl)-piperazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0546695 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 402.9±40.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.4±3.0 kJ/mol
Flash Point: 154.7±18.3 °C
Index of Refraction: 1.605
Molar Refractivity: 86.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.21
ACD/LogD (pH 5.5): 1.41
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 5.68
ACD/LogD (pH 7.4): 2.38
ACD/BCF (pH 7.4): 11.99
ACD/KOC (pH 7.4): 52.68
Polar Surface Area: 15 Å2
Polarizability: 34.3±0.5 10-24cm3
Surface Tension: 44.4±3.0 dyne/cm
Molar Volume: 251.0±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) =  3.74

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.25  (Adapted Stein & Brown method)
    Melting Pt (deg C):  161.91  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.3E-007  (Modified Grain method)
    Subcooled liquid VP: 5.86E-006 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):  8.336
       log Kow used: 3.74 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  271.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.69E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.011E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.74  (KowWin est)
  Log Kaw used:  -9.161  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.901
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6729
   Biowin2 (Non-Linear Model)     :   0.2884
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2039  (months      )
   Biowin4 (Primary Survey Model) :   3.0643  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1441
   Biowin6 (MITI Non-Linear Model):   0.0089
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5155
 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):  0.000781 Pa (5.86E-006 mm Hg)
  Log Koa (Koawin est  ): 12.901
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00384 
       Octanol/air (Koa) model:  1.95 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.122 
       Mackay model           :  0.235 
       Octanol/air (Koa) model:  0.994 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 203.7366 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.545E+005
      Log Koc:  5.550 

 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 = 2.177 (BCF = 150.4)
       log Kow used: 3.74 (estimated)

 Volatilization from Water:
    Henry LC:  1.69E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.78E+007  hours   (2.409E+006 days)
    Half-Life from Model Lake : 6.306E+008  hours   (2.627E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              19.74  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.50  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       9.38e-005       1.26         1000       
   Water     8.84            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.39            1.3e+004     0          
     Persistence Time: 2.87e+003 hr




                    

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