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Search term: NHGLMLKOPKUAMT-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 2-(Cyclohexylamino)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethanone | C21H21F3N2OS

2-(Cyclohexylamino)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethanone

  • Molecular FormulaC21H21F3N2OS
  • Average mass406.464 Da
  • Monoisotopic mass406.132660 Da
  • ChemSpider ID1043115

More details:

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

2-(Cyclohexylamino)-1-[2-(trifluormethyl)-10H-phenothiazin-10-yl]ethanon [German] [ACD/IUPAC Name]
2-(Cyclohexylamino)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]ethanone [ACD/IUPAC Name]
2-(Cyclohexylamino)-1-[2-(trifluorométhyl)-10H-phénothiazin-10-yl]éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-(cyclohexylamino)-1-[2-(trifluoromethyl)-10H-phenothiazin-10-yl]- [ACD/Index Name]
2-(cyclohexylamino)-1-(2-(trifluoromethyl)-10H-phenothiazin-10-yl)ethanone
2-(CYCLOHEXYLAMINO)-1-[2-(TRIFLUOROMETHYL)-10H-PHENOTHIAZIN-10-YL]ETHAN-1-ONE
2-(CYCLOHEXYLAMINO)-1-[2-(TRIFLUOROMETHYL)PHENOTHIAZIN-10-YL]ETHANONE
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL410508/

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

ChemDiv1_019064 [DBID]
EU-0067148 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 570.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.6±3.0 kJ/mol
Flash Point: 299.1±30.1 °C
Index of Refraction: 1.620
Molar Refractivity: 105.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 1
ACD/LogP: 5.93
ACD/LogD (pH 5.5): 3.08
ACD/BCF (pH 5.5): 45.60
ACD/KOC (pH 5.5): 155.04
ACD/LogD (pH 7.4): 4.67
ACD/BCF (pH 7.4): 1756.30
ACD/KOC (pH 7.4): 5971.63
Polar Surface Area: 58 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 53.2±5.0 dyne/cm
Molar Volume: 299.1±5.0 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) =  5.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  484.67  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.22E-010  (Modified Grain method)
    Subcooled liquid VP: 6.69E-008 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):  0.01086
       log Kow used: 5.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.7527 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.98E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.048E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.04  (KowWin est)
  Log Kaw used:  -8.612  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.652
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3976
   Biowin2 (Non-Linear Model)     :   0.0096
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7582  (months      )
   Biowin4 (Primary Survey Model) :   3.2356  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0670
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7571
 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):  8.92E-006 Pa (6.69E-008 mm Hg)
  Log Koa (Koawin est  ): 13.652
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.336 
       Octanol/air (Koa) model:  11 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.924 
       Mackay model           :  0.964 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  49.8231 E-12 cm3/molecule-sec
      Half-Life =     0.215 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.576 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.944 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.701E+005
      Log Koc:  5.231 

 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 = 3.177 (BCF = 1504)
       log Kow used: 5.04 (estimated)

 Volatilization from Water:
    Henry LC:  5.98E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.974E+007  hours   (8.225E+005 days)
    Half-Life from Model Lake : 2.153E+008  hours   (8.972E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              78.93  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    78.25  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       0.00413         5.15         1000       
   Water     6.11            1.44e+003    1000       
   Soil      73.6            2.88e+003    1000       
   Sediment  20.3            1.3e+004     0          
     Persistence Time: 3.47e+003 hr

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