ChemSpider 2D Image | (E)-Clopenthixol | C22H25ClN2OS

(E)-Clopenthixol

  • Molecular FormulaC22H25ClN2OS
  • Average mass400.965 Da
  • Monoisotopic mass400.137604 Da
  • ChemSpider ID4522889

  • Double-bond stereo - Double-bond stereo

More details:

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

(E)-Clopenthixol
1-Piperazineethanol, 4-[(3E)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]- [ACD/Index Name]
2-{4-[(3E)-3-(2-Chlor-9H-thioxanthen-9-yliden)propyl]-1-piperazinyl}ethanol [German] [ACD/IUPAC Name]
2-{4-[(3E)-3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl]-1-piperazinyl}ethanol [ACD/IUPAC Name]
2-{4-[(3E)-3-(2-Chloro-9H-thioxanthén-9-ylidène)propyl]-1-pipérazinyl}éthanol [French] [ACD/IUPAC Name]
2-{4-[(3E)-3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl]piperazin-1-yl}ethanol
53772-84-2 [RN]
Clopenthixol [BAN] [INN] [USAN] [Wiki]
CLOPENTHIXOL, TRANS
FLE878A8ZI
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS115406 [DBID]
AIDS-115406 [DBID]
AIDS115425 [DBID]
AIDS-115425 [DBID]
AIDS115500 [DBID]
AIDS-115500 [DBID]
D02613 [DBID]
D03556 [DBID]
NCGC00016525-01 [DBID]
NCI60_013633 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 577.4±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 90.9±3.0 kJ/mol
Flash Point: 303.0±30.1 °C
Index of Refraction: 1.675
Molar Refractivity: 116.8±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.14
ACD/LogD (pH 5.5): 2.66
ACD/BCF (pH 5.5): 24.01
ACD/KOC (pH 5.5): 109.40
ACD/LogD (pH 7.4): 4.16
ACD/BCF (pH 7.4): 759.94
ACD/KOC (pH 7.4): 3462.33
Polar Surface Area: 52 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 58.2±3.0 dyne/cm
Molar Volume: 310.9±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) =  4.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  516.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  220.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.74E-013  (Modified Grain method)
    Subcooled liquid VP: 5.8E-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):  9.303
       log Kow used: 4.12 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  87.364 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 :   9.44E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.688E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.12  (KowWin est)
  Log Kaw used:  -13.413  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.533
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1935
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7903  (months      )
   Biowin4 (Primary Survey Model) :   2.7221  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1540
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2474
 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):  7.73E-009 Pa (5.8E-011 mm Hg)
  Log Koa (Koawin est  ): 17.533
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  388 
       Octanol/air (Koa) model:  8.38E+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 = 417.0857 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.464 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    63.295830 E-17 cm3/molecule-sec
      Half-Life =     0.018 Days (at 7E11 mol/cm3)
      Half-Life =     26.072 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    :  1.522E+005
      Log Koc:  5.183 

 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 = 1.823 (BCF = 66.57)
       log Kow used: 4.12 (estimated)

 Volatilization from Water:
    Henry LC:  9.44E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.242E+012  hours   (5.175E+010 days)
    Half-Life from Model Lake : 1.355E+013  hours   (5.645E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              35.83  percent
    Total biodegradation:        0.37  percent
    Total sludge adsorption:    35.46  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       9.55e-005       0.255        1000       
   Water     8.4             1.44e+003    1000       
   Soil      88.2            2.88e+003    1000       
   Sediment  3.37            1.3e+004     0          
     Persistence Time: 2.93e+003 hr

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