ChemSpider 2D Image | Zicronapine | C22H27ClN2

Zicronapine

  • Molecular FormulaC22H27ClN2
  • Average mass354.916 Da
  • Monoisotopic mass354.186279 Da
  • ChemSpider ID9640456
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

170381-16-5 [RN]
4-[(1R,3S)-6-Chlor-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazin [German] [ACD/IUPAC Name]
4-[(1R,3S)-6-Chloro-3-phenyl-2,3-dihydro-1H-inden-1-yl]-1,2,2-trimethylpiperazine [ACD/IUPAC Name]
4-[(1R,3S)-6-Chloro-3-phényl-2,3-dihydro-1H-indén-1-yl]-1,2,2-triméthylpipérazine [French] [ACD/IUPAC Name]
9050
Piperazine, 4-[(1R,3S)-6-chloro-2,3-dihydro-3-phenyl-1H-inden-1-yl]-1,2,2-trimethyl- [ACD/Index Name]
QZV11V7G6A
zicronapina [Spanish] [INN]
zicronapine [French] [INN]
More...

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

Lu 31-130 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 443.8±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 70.2±3.0 kJ/mol
Flash Point: 222.2±28.7 °C
Index of Refraction: 1.583
Molar Refractivity: 105.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 4.25
ACD/LogD (pH 5.5): 1.33
ACD/BCF (pH 5.5): 1.14
ACD/KOC (pH 5.5): 5.41
ACD/LogD (pH 7.4): 2.58
ACD/BCF (pH 7.4): 20.43
ACD/KOC (pH 7.4): 96.52
Polar Surface Area: 6 Å2
Polarizability: 41.8±0.5 10-24cm3
Surface Tension: 41.3±3.0 dyne/cm
Molar Volume: 315.3±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  424.45  (Adapted Stein & Brown method)
    Melting Pt (deg C):  177.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.5E-008  (Modified Grain method)
    Subcooled liquid VP: 2.1E-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):  7.159
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6.4993 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.04E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.588E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -7.371  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.951
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0555
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4671  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4420  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3022
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9027
 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):  0.00028 Pa (2.1E-006 mm Hg)
  Log Koa (Koawin est  ): 11.951
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0107 
       Octanol/air (Koa) model:  0.219 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.279 
       Mackay model           :  0.462 
       Octanol/air (Koa) model:  0.946 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 295.2143 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.087 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.509580 E-17 cm3/molecule-sec
      Half-Life =     0.153 Days (at 7E11 mol/cm3)
      Half-Life =      3.663 Hrs
   Fraction sorbed to airborne particulates (phi): 0.37 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.041E+006
      Log Koc:  6.017 

 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 = 2.830 (BCF = 676.5)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  1.04E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.061E+006  hours   (4.419E+004 days)
    Half-Life from Model Lake : 1.157E+007  hours   (4.821E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0018          0.703        1000       
   Water     4.04            4.32e+003    1000       
   Soil      88.5            8.64e+003    1000       
   Sediment  7.46            3.89e+004    0          
     Persistence Time: 7.21e+003 hr




                    

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