ChemSpider 2D Image | 1-[3-(2-Chlorophenothiazin-10-yl)propyl]isonipecotamide | C21H24ClN3OS

1-[3-(2-Chlorophenothiazin-10-yl)propyl]isonipecotamide

  • Molecular FormulaC21H24ClN3OS
  • Average mass401.953 Da
  • Monoisotopic mass401.132874 Da
  • ChemSpider ID6503

More details:



Featured data source



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

1-[3-(2-Chlor-10H-phenothiazin-10-yl)propyl]-4-piperidincarboxamid [German] [ACD/IUPAC Name]
1-[3-(2-Chlor-10H-phenothiazin-10-yl)propyl]-4-piperidincarboximidsäure [German] [ACD/IUPAC Name]
1-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-4-piperidinecarboxamide [ACD/IUPAC Name]
1-[3-(2-Chloro-10H-phénothiazin-10-yl)propyl]-4-pipéridinecarboxamide [French] [ACD/IUPAC Name]
1-[3-(2-Chloro-10H-phenothiazin-10-yl)propyl]-4-piperidinecarboximidic acid [ACD/IUPAC Name]
1-[3-(2-chloro-10H-phenothiazin-10-yl)propyl]piperidine-4-carboxamide
1-[3-(2-Chlorophenothiazin-10-yl)propyl]isonipecotamide
10-[3-(4-Carbamoylpiperidin-1-yl)propyl]-2-chlorophenothiazine
10-[3-(4-Carbamoylpiperidino)propyl]-2-chlorophenothiazine
201-512-9 [EINECS]
More...

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

D02606 [DBID]
SC 8016 [DBID]
SC 9387 [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      3260 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Other; CAS no: 84048; 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: 1.4±0.1 g/cm3
Boiling Point: 585.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 92.0±3.0 kJ/mol
Flash Point: 307.7±32.9 °C
Index of Refraction: 1.683
Molar Refractivity: 112.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 1.01
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.18
ACD/LogD (pH 7.4): 1.51
ACD/BCF (pH 7.4): 1.58
ACD/KOC (pH 7.4): 6.81
Polar Surface Area: 76 Å2
Polarizability: 44.5±0.5 10-24cm3
Surface Tension: 54.9±7.0 dyne/cm
Molar Volume: 295.9±7.0 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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  556.47  (Adapted Stein & Brown method)
    Melting Pt (deg C):  238.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-012  (Modified Grain method)
    Subcooled liquid VP: 9.93E-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):  2.462
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.836 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 :   3.82E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.040E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -13.806  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.416
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2444
   Biowin2 (Non-Linear Model)     :   0.0018
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5739  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7966  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2346
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.8611
 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):  1.32E-007 Pa (9.93E-010 mm Hg)
  Log Koa (Koawin est  ): 17.416
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  22.7 
       Octanol/air (Koa) model:  6.4E+004 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 207.4497 E-12 cm3/molecule-sec
      Half-Life =     0.052 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.619 Hrs
   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): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.48E+005
      Log Koc:  5.170 

 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 = 2.079 (BCF = 120.1)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  3.82E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.073E+012  hours   (1.28E+011 days)
    Half-Life from Model Lake : 3.352E+013  hours   (1.397E+012 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       9.6e-007        1.22         1000       
   Water     4.58            4.32e+003    1000       
   Soil      94.7            8.64e+003    1000       
   Sediment  0.677           3.89e+004    0          
     Persistence Time: 7.73e+003 hr




                    

Click to predict properties on the Chemicalize site


Feedback Form