ChemSpider 2D Image | J205NZ30N2 | C16H17ClN2S

J205NZ30N2

  • Molecular FormulaC16H17ClN2S
  • Average mass304.838 Da
  • Monoisotopic mass304.080109 Da
  • ChemSpider ID56593

More details:






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

10H-Phenothiazine-10-ethanamine, 2-chloro-N,N-dimethyl- [ACD/Index Name]
2-(2-Chlor-10H-phenothiazin-10-yl)-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
2-(2-Chloro-10H-phenothiazin-10-yl)-N,N-dimethylethanamine [ACD/IUPAC Name]
2-(2-Chloro-10H-phénothiazin-10-yl)-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2095-24-1 [RN]
2-Chloro-10-(2-(dimethylamino)ethyl)phenothiazine
2-Chloro-10-(β-dimethylaminoethyl)phenothiazine
Chlorphenethazine
J205NZ30N2
Phenothiazine, 2-chloro-10-(2-(dimethylamino)ethyl)-
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 434.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 69.1±3.0 kJ/mol
Flash Point: 216.7±28.7 °C
Index of Refraction: 1.634
Molar Refractivity: 88.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.01
ACD/LogD (pH 5.5): 2.09
ACD/BCF (pH 5.5): 4.73
ACD/KOC (pH 5.5): 16.26
ACD/LogD (pH 7.4): 3.61
ACD/BCF (pH 7.4): 154.17
ACD/KOC (pH 7.4): 530.23
Polar Surface Area: 32 Å2
Polarizability: 34.9±0.5 10-24cm3
Surface Tension: 47.5±3.0 dyne/cm
Molar Volume: 246.4±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) =  3.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  391.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  156.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.11E-007  (Modified Grain method)
    Subcooled liquid VP: 1.36E-005 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):  63.33
       log Kow used: 3.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.084 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 :   1.84E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.870E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.83  (KowWin est)
  Log Kaw used:  -7.124  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.954
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.0805
   Biowin2 (Non-Linear Model)     :   0.0005
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8427  (months      )
   Biowin4 (Primary Survey Model) :   2.7313  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2122
   Biowin6 (MITI Non-Linear Model):   0.0008
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0377
 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):  0.00181 Pa (1.36E-005 mm Hg)
  Log Koa (Koawin est  ): 10.954
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00165 
       Octanol/air (Koa) model:  0.0221 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0564 
       Mackay model           :  0.117 
       Octanol/air (Koa) model:  0.639 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 174.0361 E-12 cm3/molecule-sec
      Half-Life =     0.061 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.738 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): 0.0866 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.375E+004
      Log Koc:  4.138 

 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 = 2.246 (BCF = 176.1)
       log Kow used: 3.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.84E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.556E+005  hours   (2.315E+004 days)
    Half-Life from Model Lake : 6.061E+006  hours   (2.525E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              22.95  percent
    Total biodegradation:        0.26  percent
    Total sludge adsorption:    22.69  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       0.00759         1.45         1000       
   Water     9.64            1.44e+003    1000       
   Soil      88.5            2.88e+003    1000       
   Sediment  1.9             1.3e+004     0          
     Persistence Time: 2.54e+003 hr




                    

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