ChemSpider 2D Image | MFCD00573058 | C26H26N2

MFCD00573058

  • Molecular FormulaC26H26N2
  • Average mass366.498 Da
  • Monoisotopic mass366.209595 Da
  • ChemSpider ID1265332

  • Double-bond stereo - Double-bond stereo

More details:

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

1-(9H-Fluoren-9-yl)-4-(3-phenyl-allyl)-piperazine
1-(9H-Fluoren-9-yl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazin [German] [ACD/IUPAC Name]
1-(9H-Fluoren-9-yl)-4-[(2E)-3-phenyl-2-propen-1-yl]piperazine [ACD/IUPAC Name]
1-(9H-Fluorén-9-yl)-4-[(2E)-3-phényl-2-propén-1-yl]pipérazine [French] [ACD/IUPAC Name]
1-(9H-fluoren-9-yl)-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine
MFCD00573058
Piperazine, 1-(9H-fluoren-9-yl)-4-[(2E)-3-phenyl-2-propen-1-yl]- [ACD/Index Name]
1-(9H-fluoren-9-yl)-4-(3-phenyl-2-propen-1-yl)piperazine
1-(9H-fluoren-9-yl)-4-[(E)-3-phenylprop-2-enyl]piperazine
300586-71-4 [RN]

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

BAS 00340389 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 540.0±38.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 81.7±3.0 kJ/mol
    Flash Point: 246.0±14.6 °C
    Index of Refraction: 1.664
    Molar Refractivity: 117.6±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 4.66
    ACD/LogD (pH 5.5): 3.64
    ACD/BCF (pH 5.5): 159.81
    ACD/KOC (pH 5.5): 526.63
    ACD/LogD (pH 7.4): 4.93
    ACD/BCF (pH 7.4): 3057.27
    ACD/KOC (pH 7.4): 10074.65
    Polar Surface Area: 6 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 51.1±3.0 dyne/cm
    Molar Volume: 317.0±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) =  5.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  500.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  212.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.63E-010  (Modified Grain method)
    Subcooled liquid VP: 2.62E-008 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):  0.08784
       log Kow used: 5.44 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.36129 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.444E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.44  (KowWin est)
  Log Kaw used:  -10.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.676
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2906
   Biowin2 (Non-Linear Model)     :   0.0078
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9016  (months      )
   Biowin4 (Primary Survey Model) :   2.7478  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3101
   Biowin6 (MITI Non-Linear Model):   0.0015
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9041
 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):  3.49E-006 Pa (2.62E-008 mm Hg)
  Log Koa (Koawin est  ): 15.676
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.859 
       Octanol/air (Koa) model:  1.16E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.969 
       Mackay model           :  0.986 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 261.3548 E-12 cm3/molecule-sec [Cis-isomer]
      OVERALL OH Rate Constant = 268.9548 E-12 cm3/molecule-sec [Trans-isomer]
      Half-Life =   29.466 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
      Half-Life =   28.633 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     6.825000 E-17 cm3/molecule-sec [Cis-]
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec [Trans-]
      Half-Life =   241.793 Min (at 7E11 mol/cm3) [Cis-isomer]
      Half-Life =   120.897 Min (at 7E11 mol/cm3) [Trans-isomer]
   Fraction sorbed to airborne particulates (phi): 0.977 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.856E+007
      Log Koc:  7.268 

 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 = 3.489 (BCF = 3085)
       log Kow used: 5.44 (estimated)

 Volatilization from Water:
    Henry LC:  1.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.893E+008  hours   (3.289E+007 days)
    Half-Life from Model Lake : 8.611E+009  hours   (3.588E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              87.48  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.74  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       0.00022         0.79         1000       
   Water     4.33            1.44e+003    1000       
   Soil      62.7            2.88e+003    1000       
   Sediment  33              1.3e+004     0          
     Persistence Time: 4.15e+003 hr

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