ChemSpider 2D Image | 2-Chloro-10-[(1-methyl-3-piperidinyl)methyl]-10H-phenothiazine | C19H21ClN2S

2-Chloro-10-[(1-methyl-3-piperidinyl)methyl]-10H-phenothiazine

  • Molecular FormulaC19H21ClN2S
  • Average mass344.901 Da
  • Monoisotopic mass344.111389 Da
  • ChemSpider ID172327

More details:

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

10H-Phenothiazine, 2-chloro-10-[(1-methyl-3-piperidinyl)methyl]- [ACD/Index Name]
2-Chlor-10-[(1-methyl-3-piperidinyl)methyl]-10H-phenothiazin [German] [ACD/IUPAC Name]
2-Chloro-10-[(1-methyl-3-piperidinyl)methyl]-10H-phenothiazine [ACD/IUPAC Name]
2-Chloro-10-[(1-méthyl-3-pipéridinyl)méthyl]-10H-phénothiazine [French] [ACD/IUPAC Name]
2-Chloro-10-(1-methyl-3-piperidylmethyl)phenothiazine
2-CHLORO-10-(1-METHYL-PIPERIDIN-3-YLMETHYL)PHENOTHIAZINE
2-chloro-10-[(1-methylpiperidin-3-yl)methyl]-10H-phenothiazine
2-chloro-10-[(1-methylpiperidin-3-yl)methyl]phenothiazine
3689-38-1 [RN]
N-Methyl-1-piperidyl-(3)-methyl-chloro-(3)-phenothiazin [German]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 0040734 [DBID]
P 875 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 480.5±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.5±3.0 kJ/mol
Flash Point: 244.4±28.7 °C
Index of Refraction: 1.633
Molar Refractivity: 99.8±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 2.72
ACD/BCF (pH 5.5): 12.93
ACD/KOC (pH 5.5): 29.98
ACD/LogD (pH 7.4): 3.83
ACD/BCF (pH 7.4): 167.03
ACD/KOC (pH 7.4): 387.31
Polar Surface Area: 32 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 47.8±3.0 dyne/cm
Molar Volume: 279.7±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):  433.41  (Adapted Stein & Brown method)
    Melting Pt (deg C):  181.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.96E-008  (Modified Grain method)
    Subcooled liquid VP: 1.26E-006 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):  2.911
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.9474 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 :   1.90E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.615E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  -7.110  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.220
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0614
   Biowin2 (Non-Linear Model)     :   0.0003
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7542  (months      )
   Biowin4 (Primary Survey Model) :   2.6735  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2899
   Biowin6 (MITI Non-Linear Model):   0.0004
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4248
 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):  0.000168 Pa (1.26E-006 mm Hg)
  Log Koa (Koawin est  ): 12.220
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0179 
       Octanol/air (Koa) model:  0.407 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.392 
       Mackay model           :  0.588 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 189.8915 E-12 cm3/molecule-sec
      Half-Life =     0.056 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.676 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): 0.49 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  9.235E+004
      Log Koc:  4.965 

 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 = 3.237 (BCF = 1726)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  1.9E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.723E+005  hours   (2.385E+004 days)
    Half-Life from Model Lake : 6.243E+006  hours   (2.601E+005 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       0.00878         1.33         1000       
   Water     6.51            1.44e+003    1000       
   Soil      68.3            2.88e+003    1000       
   Sediment  25.2            1.3e+004     0          
     Persistence Time: 3.07e+003 hr

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