ChemSpider 2D Image | Etymemazine | C20H26N2S

Etymemazine

  • Molecular FormulaC20H26N2S
  • Average mass326.499 Da
  • Monoisotopic mass326.181671 Da
  • ChemSpider ID64847

More details:






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

10-[3-(Dimethylamino)-2-methylpropyl]-2-ethylphenothiazine
10H-Phenothiazine-10-propanamine, 2-ethyl-N,N,β-trimethyl- [ACD/Index Name]
223-111-8 [EINECS]
2-Ethyl-N,N,b-trimethyl-10H-phenothiazine-10-propanamine
2-Ethyl-N,N,β-trimethyl-10H-phenothiazine-10-propanamine
3-(2-Ethyl-10H-phenothiazin-10-yl)-N,N,2-trimethyl-1-propanamin [German] [ACD/IUPAC Name]
3-(2-Ethyl-10H-phenothiazin-10-yl)-N,N,2-trimethyl-1-propanamine [ACD/IUPAC Name]
3-(2-Éthyl-10H-phénothiazin-10-yl)-N,N,2-triméthyl-1-propanamine [French] [ACD/IUPAC Name]
3-(2-Ethyl-10H-phenothiazin-10-yl)-N,N,2-trimethylpropan-1-amine
523-54-6 [RN]
More...

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

1391 [DBID]
RP 6484 [DBID]
NCI60_001356 [DBID]
NSC169471 [DBID]
Q99BHH0T2C [DBID]
Z141N352WY [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 457.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.8±3.0 kJ/mol
Flash Point: 230.6±28.7 °C
Index of Refraction: 1.594
Molar Refractivity: 102.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 1
ACD/LogP: 5.97
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 10.48
ACD/KOC (pH 5.5): 25.82
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 137.04
ACD/KOC (pH 7.4): 337.53
Polar Surface Area: 32 Å2
Polarizability: 40.4±0.5 10-24cm3
Surface Tension: 42.2±3.0 dyne/cm
Molar Volume: 300.7±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) =  6.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  417.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.01E-007  (Modified Grain method)
    Subcooled liquid VP: 3.1E-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):  0.04931
       log Kow used: 6.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.46302 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.68E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.799E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.02  (KowWin est)
  Log Kaw used:  -7.403  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.423
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2363
   Biowin2 (Non-Linear Model)     :   0.0041
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8932  (months      )
   Biowin4 (Primary Survey Model) :   2.7321  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3772
   Biowin6 (MITI Non-Linear Model):   0.0009
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.5356
 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):  0.000413 Pa (3.1E-006 mm Hg)
  Log Koa (Koawin est  ): 13.423
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00726 
       Octanol/air (Koa) model:  6.5 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.208 
       Mackay model           :  0.367 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 294.1013 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    26.185 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.288 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.741E+005
      Log Koc:  5.241 

 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 = 3.933 (BCF = 8563)
       log Kow used: 6.02 (estimated)

 Volatilization from Water:
    Henry LC:  9.68E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.093E+006  hours   (4.554E+004 days)
    Half-Life from Model Lake : 1.192E+007  hours   (4.968E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              92.24  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.47  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       0.00256         0.873        1000       
   Water     2.49            1.44e+003    1000       
   Soil      46.9            2.88e+003    1000       
   Sediment  50.6            1.3e+004     0          
     Persistence Time: 4.82e+003 hr




                    

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