Found 7 results

Search term: MF = 'C_{21}H_{24}F_{3}N_{3}S'

ChemSpider 2D Image | 10-[3-(4-Methyl-1-piperazinyl)propyl]-3-(trifluoromethyl)-10H-phenothiazine | C21H24F3N3S

10-[3-(4-Methyl-1-piperazinyl)propyl]-3-(trifluoromethyl)-10H-phenothiazine

  • Molecular FormulaC21H24F3N3S
  • Average mass407.496 Da
  • Monoisotopic mass407.164307 Da
  • ChemSpider ID3674075

More details:






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

10-[3-(4-Methyl-1-piperazinyl)propyl]-3-(trifluormethyl)-10H-phenothiazin [German] [ACD/IUPAC Name]
10-[3-(4-Methyl-1-piperazinyl)propyl]-3-(trifluoromethyl)-10H-phenothiazine [ACD/IUPAC Name]
10-[3-(4-Méthyl-1-pipérazinyl)propyl]-3-(trifluorométhyl)-10H-phénothiazine [French] [ACD/IUPAC Name]
10H-Phenothiazine, 10-[3-(4-methyl-1-piperazinyl)propyl]-3-(trifluoromethyl)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 506.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 77.6±3.0 kJ/mol
Flash Point: 259.8±30.1 °C
Index of Refraction: 1.572
Molar Refractivity: 108.2±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.61
ACD/LogD (pH 5.5): 2.55
ACD/BCF (pH 5.5): 14.13
ACD/KOC (pH 5.5): 50.84
ACD/LogD (pH 7.4): 4.26
ACD/BCF (pH 7.4): 728.63
ACD/KOC (pH 7.4): 2622.38
Polar Surface Area: 35 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 40.4±3.0 dyne/cm
Molar Volume: 328.8±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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.94E-009  (Modified Grain method)
    Subcooled liquid VP: 4.29E-007 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):  0.09443
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.3416 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.26E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.508E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -10.288  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.398
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.5827
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.0213  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.1214  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4174
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -3.5381
 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):  5.72E-005 Pa (4.29E-007 mm Hg)
  Log Koa (Koawin est  ): 15.398
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0524 
       Octanol/air (Koa) model:  614 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.655 
       Mackay model           :  0.808 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.8815 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.734 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.731 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.288E+006
      Log Koc:  6.110 

 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 = 3.233 (BCF = 1711)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.26E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  9.38E+008  hours   (3.908E+007 days)
    Half-Life from Model Lake : 1.023E+010  hours   (4.264E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              80.90  percent
    Total biodegradation:        0.70  percent
    Total sludge adsorption:    80.20  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       6.38e-006       1.47         1000       
   Water     2.71            4.32e+003    1000       
   Soil      80.5            8.64e+003    1000       
   Sediment  16.8            3.89e+004    0          
     Persistence Time: 9.76e+003 hr




                    

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