ChemSpider 2D Image | thiopropazate | C23H28ClN3O2S

thiopropazate

  • Molecular FormulaC23H28ClN3O2S
  • Average mass446.005 Da
  • Monoisotopic mass445.159088 Da
  • ChemSpider ID6504

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

0JFY081Q2X
1-(2-Acetoxyethyl)-4-[3-(2-chloro-10-phenothiazinyl)propyl]piperazine
10-[3-[1-(2-Acetoxyethyl)-4-piperazinyl]propyl]-2-chlorophenothiazine
1-Piperazineethanol, 4-(3-(2-chloro-10H-phenothiazin-10-yl)propyl)-, acetate (ester) (9CI)
1-Piperazineethanol, 4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]-, acetate (ester) [ACD/Index Name]
2-{4-[3-(2-Chlor-10H-phenothiazin-10-yl)propyl]-1-piperazinyl}ethyl-acetat [German] [ACD/IUPAC Name]
2-{4-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-1-piperazinyl}ethyl acetate [ACD/IUPAC Name]
2-{4-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperazin-1-yl}ethyl acetate
201-513-4 [EINECS]
2-Chloro-10-(3-(4-(2-acetoxyethyl)piperazinyl)propyl)phenothiazine
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

HSDB 3401 [DBID]
SC 7105 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Chemical Class:

      A phenothiazine derivative in which 10<element>H</element>-phenothiazine has a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at N-10. ChEBI CHEBI:59119
      A phenothiazine derivative in which 10H-phenothiazine has a chloro subsitituent at the 2-position and a 3-[4-(2-acetoxyethyl)piperazin-1-yl]propyl group at N-10. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:59119
  • Gas Chromatography
    • Retention Index (Kovats):

      3537 (estimated with error: 89) NIST Spectra mainlib_23700, replib_247142
      3480 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 6 ft; Column type: Packed; CAS no: 84060; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W; Data type: Kovats RI; Authors: McLinden, V.J.; Stenhouse, A.M., A chromatography system for drug identification, Forensic Sci. Int., 13, 1979, 71-79.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      3468 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 0.6 m; Column type: Packed; Heat rate: 20 K/min; Start T: 100 C; End T: 310 C; End time: 3 min; CAS no: 84060; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Normal alkane RI; Authors: Maurer, H.; Pfleger, K., Screening procedure for detection of phenothiazine and analogous neuroleptics and their metabolites in urine using a computerized gas chromatographic-mass spectrometric technique, J. Chromatogr., 306, 1984, 125-145.) NIST Spectra nist ri
      3465 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 84060; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 584.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.3±3.0 kJ/mol
Flash Point: 307.3±30.1 °C
Index of Refraction: 1.601
Molar Refractivity: 123.7±0.3 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.88
ACD/LogD (pH 5.5): 3.11
ACD/BCF (pH 5.5): 47.98
ACD/KOC (pH 5.5): 161.23
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 1843.52
ACD/KOC (pH 7.4): 6195.14
Polar Surface Area: 61 Å2
Polarizability: 49.0±0.5 10-24cm3
Surface Tension: 47.7±3.0 dyne/cm
Molar Volume: 361.3±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  522.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.41E-011  (Modified Grain method)
    Subcooled liquid VP: 7.19E-009 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):  7.035
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.276 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.513E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -13.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.968
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.0178
   Biowin2 (Non-Linear Model)     :   0.0004
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4162  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4686  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1466
   Biowin6 (MITI Non-Linear Model):   0.0006
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.2633
 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):  9.59E-007 Pa (7.19E-009 mm Hg)
  Log Koa (Koawin est  ): 16.968
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.13 
       Octanol/air (Koa) model:  2.28E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.991 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.2200 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.175 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.290830 E-17 cm3/molecule-sec
      Half-Life =     3.940 Days (at 7E11 mol/cm3)
      Half-Life =     94.571 Hrs
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.226E+005
      Log Koc:  5.088 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.601E-001  L/mol-sec
  Kb Half-Life at pH 8:      50.094  days   
  Kb Half-Life at pH 7:       1.371  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.329 (BCF = 213.2)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.24E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  5.52E+011  hours   (2.3E+010 days)
    Half-Life from Model Lake : 6.022E+012  hours   (2.509E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              26.97  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.68  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       6.94e-007       0.864        1000       
   Water     4.13            4.32e+003    1000       
   Soil      94.4            8.64e+003    1000       
   Sediment  1.47            3.89e+004    0          
     Persistence Time: 8.05e+003 hr




                    

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