ChemSpider 2D Image | 1-{3-[2-(Trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-3-pyrrolidinol | C20H21F3N2OS

1-{3-[2-(Trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-3-pyrrolidinol

  • Molecular FormulaC20H21F3N2OS
  • Average mass394.454 Da
  • Monoisotopic mass394.132660 Da
  • ChemSpider ID143077

More details:

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

1-{3-[2-(Trifluormethyl)-10H-phenothiazin-10-yl]propyl}-3-pyrrolidinol [German] [ACD/IUPAC Name]
1-{3-[2-(Trifluoromethyl)-10H-phenothiazin-10-yl]propyl}-3-pyrrolidinol [ACD/IUPAC Name]
1-{3-[2-(Trifluorométhyl)-10H-phénothiazin-10-yl]propyl}-3-pyrrolidinol [French] [ACD/IUPAC Name]
1-{3-[2-(trifluoromethyl)-10h-phenothiazin-10-yl]propyl}pyrrolidin-3-ol
3-Pyrrolidinol, 1-[3-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]propyl]- [ACD/Index Name]
1-(3-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)propyl)pyrrolidin-3-ol
1-{3-[2-(TRIFLUOROMETHYL)PHENOTHIAZIN-10-YL]PROPYL}PYRROLIDIN-3-OL
10-(3-(3-hydroxypyrrolidinyl)propyl)-2-trifluoromethylphenothiazine
62848-18-4 [RN]
6945-00-2 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 526.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 84.2±3.0 kJ/mol
Flash Point: 271.9±30.1 °C
Index of Refraction: 1.599
Molar Refractivity: 101.5±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.03
ACD/LogD (pH 5.5): 1.66
ACD/BCF (pH 5.5): 2.03
ACD/KOC (pH 5.5): 8.01
ACD/LogD (pH 7.4): 2.82
ACD/BCF (pH 7.4): 29.26
ACD/KOC (pH 7.4): 115.68
Polar Surface Area: 52 Å2
Polarizability: 40.2±0.5 10-24cm3
Surface Tension: 47.0±3.0 dyne/cm
Molar Volume: 297.0±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) =  4.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  462.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  195.07  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.18E-011  (Modified Grain method)
    Subcooled liquid VP: 2.57E-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):  0.1872
       log Kow used: 4.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.1422 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.23E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.159E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.85  (KowWin est)
  Log Kaw used:  -11.299  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.149
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2125
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4649  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5577  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1404
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0915
 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):  3.43E-007 Pa (2.57E-009 mm Hg)
  Log Koa (Koawin est  ): 16.149
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.75 
       Octanol/air (Koa) model:  3.46E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.997 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 147.7039 E-12 cm3/molecule-sec
      Half-Life =     0.072 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.869 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.998 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.981E+004
      Log Koc:  4.697 

 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 = 3.038 (BCF = 1092)
       log Kow used: 4.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.23E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.454E+009  hours   (3.939E+008 days)
    Half-Life from Model Lake : 1.031E+011  hours   (4.297E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              72.39  percent
    Total biodegradation:        0.64  percent
    Total sludge adsorption:    71.75  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       8.2e-005        1.74         1000       
   Water     3.15            4.32e+003    1000       
   Soil      85.9            8.64e+003    1000       
   Sediment  10.9            3.89e+004    0          
     Persistence Time: 9.1e+003 hr

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