ChemSpider 2D Image | 1-(4-Chlorophenyl)-4-(1H-inden-2-yl)piperazine | C19H19ClN2

1-(4-Chlorophenyl)-4-(1H-inden-2-yl)piperazine

  • Molecular FormulaC19H19ClN2
  • Average mass310.821 Da
  • Monoisotopic mass310.123688 Da
  • ChemSpider ID644194

More details:

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

1-(4-Chlorophenyl)-4-(1H-inden-2-yl)piperazine [ACD/IUPAC Name]
1-(4-Chlorophényl)-4-(1H-indén-2-yl)pipérazine [French] [ACD/IUPAC Name]
1-(4-Chlorphenyl)-4-(1H-inden-2-yl)piperazin [German] [ACD/IUPAC Name]
Piperazine, 1-(4-chlorophenyl)-4-(1H-inden-2-yl)- [ACD/Index Name]
288270-82-6 [RN]
4-(4-chlorophenyl)-1-inden-2-ylpiperazine
AC1LEJNV
AGN-PC-0JVOOJ
AKOS024370152
HMS1527E01
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AG-401/37131018 [DBID]
Maybridge4_002201 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 492.9±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 76.0±3.0 kJ/mol
    Flash Point: 251.9±28.7 °C
    Index of Refraction: 1.654
    Molar Refractivity: 91.0±0.3 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 1
    ACD/LogP: 5.24
    ACD/LogD (pH 5.5): 3.54
    ACD/BCF (pH 5.5): 166.60
    ACD/KOC (pH 5.5): 703.45
    ACD/LogD (pH 7.4): 4.49
    ACD/BCF (pH 7.4): 1488.78
    ACD/KOC (pH 7.4): 6286.18
    Polar Surface Area: 6 Å2
    Polarizability: 36.1±0.5 10-24cm3
    Surface Tension: 53.4±3.0 dyne/cm
    Molar Volume: 248.2±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) =  4.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  412.08  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.55  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.43E-007  (Modified Grain method)
    Subcooled liquid VP: 4.22E-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):  7.422
       log Kow used: 4.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18.325 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.880E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.87  (KowWin est)
  Log Kaw used:  -7.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.339
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0613
   Biowin2 (Non-Linear Model)     :   0.0007
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7212  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5894  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2809
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.1547
 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):  0.000563 Pa (4.22E-006 mm Hg)
  Log Koa (Koawin est  ): 12.339
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00533 
       Octanol/air (Koa) model:  0.536 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.161 
       Mackay model           :  0.299 
       Octanol/air (Koa) model:  0.977 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 208.8188 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.615 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    13.650000 E-17 cm3/molecule-sec
      Half-Life =     0.084 Days (at 7E11 mol/cm3)
      Half-Life =      2.015 Hrs
   Fraction sorbed to airborne particulates (phi): 0.23 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.208E+004
      Log Koc:  4.964 

 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 = 3.054 (BCF = 1132)
       log Kow used: 4.87 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.244E+006  hours   (5.182E+004 days)
    Half-Life from Model Lake : 1.357E+007  hours   (5.653E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              73.16  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.52  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       0.00125         0.764        1000       
   Water     3.43            4.32e+003    1000       
   Soil      84.1            8.64e+003    1000       
   Sediment  12.4            3.89e+004    0          
     Persistence Time: 8.1e+003 hr

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