ChemSpider 2D Image | ethacizine | C22H27N3O3S

ethacizine

  • Molecular FormulaC22H27N3O3S
  • Average mass413.533 Da
  • Monoisotopic mass413.177307 Da
  • ChemSpider ID96982

More details:

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

[10-(N,N-Diéthyl-β-alanyl)-10H-phénothiazin-2-yl]carbamate d'éthyle [French] [ACD/IUPAC Name]
33414-33-4 [RN]
Carbamic acid, N-[10-[3-(diethylamino)-1-oxopropyl]-10H-phenothiazin-2-yl]-, ethyl ester [ACD/Index Name]
ethacizine
Ethyl [10-(N,N-diethyl-β-alanyl)-10H-phenothiazin-2-yl]carbamate [ACD/IUPAC Name]
Ethyl N-[10-[3-(diethylamino)-1-oxopropyl]-10H-phenothiazin-2-yl]carbamate
Ethyl-[10-(N,N-diethyl-β-alanyl)-10H-phenothiazin-2-yl]carbamat [German] [ACD/IUPAC Name]
FE5SPV1Z6G
[10-(3-Diethylamino-propionyl)-10H-phenothiazin-2-yl]-carbamic acid ethyl ester
4596-66-1 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 4827533 [DBID]
EZ 55 [DBID]
NCI60_006381 [DBID]
NIK-244 [DBID]
NSC621878 [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: 576.7±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.6 mmHg at 25°C
    Enthalpy of Vaporization: 86.4±3.0 kJ/mol
    Flash Point: 302.6±30.1 °C
    Index of Refraction: 1.623
    Molar Refractivity: 117.7±0.3 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.78
    ACD/LogD (pH 5.5): 1.05
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 3.60
    ACD/LogD (pH 7.4): 2.00
    ACD/BCF (pH 7.4): 6.09
    ACD/KOC (pH 7.4): 32.00
    Polar Surface Area: 87 Å2
    Polarizability: 46.6±0.5 10-24cm3
    Surface Tension: 54.7±3.0 dyne/cm
    Molar Volume: 333.6±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) =  3.34

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  536.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  229.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.01E-011  (Modified Grain method)
    Subcooled liquid VP: 3.19E-009 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):  0.2768
       log Kow used: 3.34 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.4176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.32E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.951E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.34  (KowWin est)
  Log Kaw used:  -12.468  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6351
   Biowin2 (Non-Linear Model)     :   0.2001
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9296  (months      )
   Biowin4 (Primary Survey Model) :   3.3622  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2140
   Biowin6 (MITI Non-Linear Model):   0.0027
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.5834
 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):  4.25E-007 Pa (3.19E-009 mm Hg)
  Log Koa (Koawin est  ): 15.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.05 
       Octanol/air (Koa) model:  1.58E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.996 
       Mackay model           :  0.998 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 297.5532 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.881 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.997 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.309E+005
      Log Koc:  5.117 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  5.426E-004  L/mol-sec
  Kb Half-Life at pH 8:      40.475  years  
  Kb Half-Life at pH 7:     404.755  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.869 (BCF = 74.04)
       log Kow used: 3.34 (estimated)

 Volatilization from Water:
    Henry LC:  8.32E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.431E+011  hours   (5.963E+009 days)
    Half-Life from Model Lake : 1.561E+012  hours   (6.505E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               9.87  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.72  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       1.72e-005       0.863        1000       
   Water     9.54            1.44e+003    1000       
   Soil      89.9            2.88e+003    1000       
   Sediment  0.549           1.3e+004     0          
     Persistence Time: 2.79e+003 hr

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