ChemSpider 2D Image | Cyamemazine | C19H21N3S

Cyamemazine

  • Molecular FormulaC19H21N3S
  • Average mass323.455 Da
  • Monoisotopic mass323.145630 Da
  • ChemSpider ID56597

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

10-[3-(Dimethylamino)-2-methylpropyl]-10H-phenothiazin-2-carbonitril [German] [ACD/IUPAC Name]
10-[3-(Dimethylamino)-2-methylpropyl]-10H-phenothiazine-2-carbonitrile [ACD/IUPAC Name]
10-[3-(Diméthylamino)-2-méthylpropyl]-10H-phénothiazine-2-carbonitrile [French] [ACD/IUPAC Name]
10H-Phenothiazine-2-carbonitrile, 10-[3-(dimethylamino)-2-methylpropyl]- [ACD/Index Name]
222-594-2 [EINECS]
2-Cyano-10-(3-dimethylamino-2-methylpropyl)phenothiazine
3546-03-0 [RN]
7204 R. E.
7204 R.E.
7204 RP
More...

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

RP 7204 [DBID]
TH 2602 [DBID]
BRN 0093261 [DBID]
D8XJM5VP3F [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      2628 (estimated with error: 89) NIST Spectra mainlib_119122
    • Retention Index (Normal Alkane):

      2611.1 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 220 C; End T: 270 C; CAS no: 3546030; Active phase: OV-101; Substrate: Chromosorb (100-120 mesh); Data type: Normal alkane RI; Authors: Cailleux, A.; Turcant, A.; Premel-Cabic, A.; Allain, P., Identification and Quantitation of Neutral and Basic Drugs in Blood By Gas Chromatography and Mass Spectrometry, J. Chromatogr. Sci., 19, 1981, 163-176.) NIST Spectra nist ri
      2604 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 240 C; CAS no: 3546030; Active phase: OV-1; Substrate: Supelcoport (100-120 mesh); Data type: Normal alkane RI; Authors: Courtot, D., Research and identification of tranquillizers - use of retention index, J. Sports Med., 10, 1976, 143-146.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 479.0±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.3±3.0 kJ/mol
Flash Point: 243.5±28.7 °C
Index of Refraction: 1.655
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 4.62
ACD/LogD (pH 5.5): 1.57
ACD/BCF (pH 5.5): 1.74
ACD/KOC (pH 5.5): 7.15
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 23.86
ACD/KOC (pH 7.4): 98.25
Polar Surface Area: 56 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 58.6±5.0 dyne/cm
Molar Volume: 265.8±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) =  4.53

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  441.17  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-008  (Modified Grain method)
    Subcooled liquid VP: 8.14E-007 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):  0.5244
       log Kow used: 4.53 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.5644 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.38E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.404E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.53  (KowWin est)
  Log Kaw used:  -9.584  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.114
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4900
   Biowin2 (Non-Linear Model)     :   0.2000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8924  (months      )
   Biowin4 (Primary Survey Model) :   2.7399  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2412
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.3342
 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):  0.000109 Pa (8.14E-007 mm Hg)
  Log Koa (Koawin est  ): 14.114
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0276 
       Octanol/air (Koa) model:  31.9 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.5 
       Mackay model           :  0.689 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 194.7898 E-12 cm3/molecule-sec
      Half-Life =     0.055 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.659 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.594 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.301E+004
      Log Koc:  4.519 

 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 = 2.784 (BCF = 608.5)
       log Kow used: 4.53 (estimated)

 Volatilization from Water:
    Henry LC:  6.38E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.65E+008  hours   (6.877E+006 days)
    Half-Life from Model Lake :   1.8E+009  hours   (7.502E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              57.60  percent
    Total biodegradation:        0.53  percent
    Total sludge adsorption:    57.07  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       6.58e-005       1.32         1000       
   Water     7.62            1.44e+003    1000       
   Soil      84.3            2.88e+003    1000       
   Sediment  8.06            1.3e+004     0          
     Persistence Time: 3.11e+003 hr




                    

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