ChemSpider 2D Image | 3-{4-[(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl]-1-piperazinyl}-N-methylpropanamide | C24H28ClN3OS

3-{4-[(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl]-1-piperazinyl}-N-methylpropanamide

  • Molecular FormulaC24H28ClN3OS
  • Average mass442.017 Da
  • Monoisotopic mass441.164154 Da
  • ChemSpider ID8201913

  • Double-bond stereo - Double-bond stereo

More details:

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

1-Piperazinepropanamide, 4-[(3Z)-3-(2-chloro-9H-thioxanthen-9-ylidene)propyl]-N-methyl- [ACD/Index Name]
3-{4-[(3Z)-3-(2-Chlor-9H-thioxanthen-9-yliden)propyl]-1-piperazinyl}-N-methylpropanamid [German] [ACD/IUPAC Name]
3-{4-[(3Z)-3-(2-Chloro-9H-thioxanthen-9-ylidene)propyl]-1-piperazinyl}-N-methylpropanamide [ACD/IUPAC Name]
3-{4-[(3Z)-3-(2-Chloro-9H-thioxanthén-9-ylidène)propyl]-1-pipérazinyl}-N-méthylpropanamide [French] [ACD/IUPAC Name]
3-(4-{3-[(9Z)-2-CHLORO-9H-THIOXANTHEN-9-YLIDENE]PROPYL}PIPERAZIN-1-YL)-N-METHYLPROPANAMIDE
3-(4-{3-[(9Z)-2-CHLOROTHIOXANTHEN-9-YLIDENE]PROPYL}PIPERAZIN-1-YL)-N-METHYLPROPANAMIDE
3-[4-[(3Z)-3-(2-chlorothioxanthen-9-ylidene)propyl]piperazin-1-yl]-N-methylpropanamide
4177-58-6 [RN]
CLOTHIXAMIDE
clotixamide [INN]
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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: 652.9±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±2.0 mmHg at 25°C
    Enthalpy of Vaporization: 96.2±3.0 kJ/mol
    Flash Point: 348.7±31.5 °C
    Index of Refraction: 1.648
    Molar Refractivity: 128.2±0.3 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.45
    ACD/LogD (pH 5.5): 2.72
    ACD/BCF (pH 5.5): 27.88
    ACD/KOC (pH 5.5): 129.59
    ACD/LogD (pH 7.4): 4.16
    ACD/BCF (pH 7.4): 772.84
    ACD/KOC (pH 7.4): 3592.98
    Polar Surface Area: 61 Å2
    Polarizability: 50.8±0.5 10-24cm3
    Surface Tension: 54.0±3.0 dyne/cm
    Molar Volume: 352.3±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) =  4.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  592.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  255.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.49E-013  (Modified Grain method)
    Subcooled liquid VP: 1.15E-010 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):  0.5737
       log Kow used: 4.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  37.402 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 :   8.61E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.538E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.06  (KowWin est)
  Log Kaw used:  -15.453  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.513
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2254
   Biowin2 (Non-Linear Model)     :   0.0010
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4854  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7388  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3102
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.0276
 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):  1.53E-008 Pa (1.15E-010 mm Hg)
  Log Koa (Koawin est  ): 19.513
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  196 
       Octanol/air (Koa) model:  8E+006 
   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 = 443.0362 E-12 cm3/molecule-sec
      Half-Life =     0.024 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.383 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    :  3.218E+006
      Log Koc:  6.508 

 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 = 2.424 (BCF = 265.5)
       log Kow used: 4.06 (estimated)

 Volatilization from Water:
    Henry LC:  8.61E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.43E+014  hours   (5.957E+012 days)
    Half-Life from Model Lake :  1.56E+015  hours   (6.498E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              32.88  percent
    Total biodegradation:        0.34  percent
    Total sludge adsorption:    32.54  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       1.93e-007       0.248        1000       
   Water     3.99            4.32e+003    1000       
   Soil      94              8.64e+003    1000       
   Sediment  2.01            3.89e+004    0          
     Persistence Time: 8.16e+003 hr

    Click to predict properties on the Chemicalize site


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