ChemSpider 2D Image | 2346 | C23H27ClN2O2

2346

  • Molecular FormulaC23H27ClN2O2
  • Average mass398.926 Da
  • Monoisotopic mass398.176117 Da
  • ChemSpider ID4941168
  • Double-bond stereo - Double-bond stereo


More details:






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

(Z)-4-[3-(2-Chlorodibenz[b,e]oxepin-11-(6H)-ylidene)propyl]-1-piperazineethanol
14008-66-3 [RN]
1-Piperazineethanol, 4-[(3Z)-3-(2-chlorodibenz[b,e]oxepin-11(6H)-ylidene)propyl]- [ACD/Index Name]
2-{4-[(3Z)-3-(2-Chlordibenzo[b,e]oxepin-11(6H)-yliden)propyl]-1-piperazinyl}ethanol [German] [ACD/IUPAC Name]
2-{4-[(3Z)-3-(2-Chlorodibenzo[b,e]oxepin-11(6H)-ylidene)propyl]-1-piperazinyl}ethanol [ACD/IUPAC Name]
2-{4-[(3Z)-3-(2-Chlorodibenzo[b,e]oxépin-11(6H)-ylidène)propyl]-1-pipérazinyl}éthanol [French] [ACD/IUPAC Name]
2346
PINOXEPIN
Y3YKO9X8N8
1-Piperazineethanol,4-[(3Z)-3-(2-chlorodibenz[b,e]oxepin-11(6H)-ylidene)propyl]-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 582.3±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 91.6±3.0 kJ/mol
Flash Point: 305.9±30.1 °C
Index of Refraction: 1.637
Molar Refractivity: 114.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.65
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 5.94
ACD/KOC (pH 5.5): 38.80
ACD/LogD (pH 7.4): 3.42
ACD/BCF (pH 7.4): 202.07
ACD/KOC (pH 7.4): 1319.41
Polar Surface Area: 36 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 53.7±3.0 dyne/cm
Molar Volume: 320.2±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) =  3.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  512.00  (Adapted Stein & Brown method)
    Melting Pt (deg C):  218.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.95E-013  (Modified Grain method)
    Subcooled liquid VP: 8.02E-011 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):  47.93
       log Kow used: 3.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2026.8 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.91E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.612E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.30  (KowWin est)
  Log Kaw used:  -13.392  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1529
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7861  (months      )
   Biowin4 (Primary Survey Model) :   2.7153  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2022
   Biowin6 (MITI Non-Linear Model):   0.0007
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5120
 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):  1.07E-008 Pa (8.02E-011 mm Hg)
  Log Koa (Koawin est  ): 16.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  281 
       Octanol/air (Koa) model:  1.21E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 468.0275 E-12 cm3/molecule-sec
      Half-Life =     0.023 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    16.454 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =   316.015869 E-17 cm3/molecule-sec
      Half-Life =     0.004 Days (at 7E11 mol/cm3)
      Half-Life =      5.222 Min
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.528E+004
      Log Koc:  4.184 

 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 = 1.193 (BCF = 15.58)
       log Kow used: 3.30 (estimated)

 Volatilization from Water:
    Henry LC:  9.91E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.18E+012  hours   (4.917E+010 days)
    Half-Life from Model Lake : 1.287E+013  hours   (5.364E+011 days)

 Removal In Wastewater Treatment:
    Total removal:               9.22  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     9.07  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       7.48e-005       0.0751       1000       
   Water     9.81            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  0.511           1.3e+004     0          
     Persistence Time: 2.71e+003 hr




                    

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