ChemSpider 2D Image | Ethyl {10-[3-(4-morpholinyl)propanoyl]-5-oxido-10H-phenothiazin-2-yl}carbamate | C22H25N3O5S

Ethyl {10-[3-(4-morpholinyl)propanoyl]-5-oxido-10H-phenothiazin-2-yl}carbamate

  • Molecular FormulaC22H25N3O5S
  • Average mass443.516 Da
  • Monoisotopic mass443.151489 Da
  • ChemSpider ID568882

More details:






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

{10-[3-(4-Morpholinyl)propanoyl]-5-oxydo-10H-phénothiazin-2-yl}carbamate d'éthyle [French] [ACD/IUPAC Name]
Carbamic acid, N-[10-[3-(4-morpholinyl)-1-oxopropyl]-5-oxido-10H-phenothiazin-2-yl]-, ethyl ester [ACD/Index Name]
Ethyl {10-[3-(4-morpholinyl)propanoyl]-5-oxido-10H-phenothiazin-2-yl}carbamate [ACD/IUPAC Name]
ethyl {10-[3-(morpholin-4-yl)propanoyl]-5-oxido-10H-phenothiazin-2-yl}carbamate
Ethyl-{10-[3-(4-morpholinyl)propanoyl]-5-oxido-10H-phenothiazin-2-yl}carbamat [German] [ACD/IUPAC Name]
[10-(3-Morpholin-4-yl-propionyl)-5-oxo-5,10-dihydro-5λ*4*-phenothiazin-2-yl]-carbamic acid ethyl ester
ethyl 10-[3-(4-morpholinyl)propanoyl]-5-oxido-10H-phenothiazin-2-ylcarbamate
ETHYL N-[10-(3-MORPHOLIN-4-YLPROPANOYL)-5-OXOPHENOTHIAZIN-2-YL]CARBAMATE

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

BAS 01947618 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 674.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 99.0±3.0 kJ/mol
Flash Point: 361.6±31.5 °C
Index of Refraction: 1.682
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 0.17
ACD/LogD (pH 5.5): 0.78
ACD/BCF (pH 5.5): 1.42
ACD/KOC (pH 5.5): 25.11
ACD/LogD (pH 7.4): 1.63
ACD/BCF (pH 7.4): 9.97
ACD/KOC (pH 7.4): 176.42
Polar Surface Area: 107 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 76.4±5.0 dyne/cm
Molar Volume: 310.8±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) =  -0.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  603.26  (Adapted Stein & Brown method)
    Melting Pt (deg C):  260.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.6E-013  (Modified Grain method)
    Subcooled liquid VP: 6.06E-011 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):  10.29
       log Kow used: -0.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  713.94 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 :   2.04E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.074E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.26  (KowWin est)
  Log Kaw used:  -19.079  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.819
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2735
   Biowin2 (Non-Linear Model)     :   0.0053
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8547  (months      )
   Biowin4 (Primary Survey Model) :   3.3092  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3225
   Biowin6 (MITI Non-Linear Model):   0.0011
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.2136
 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):  8.08E-009 Pa (6.06E-011 mm Hg)
  Log Koa (Koawin est  ): 18.819
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  371 
       Octanol/air (Koa) model:  1.62E+006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 300.9384 E-12 cm3/molecule-sec
      Half-Life =     0.036 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    25.590 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3101
      Log Koc:  3.491 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.467E-003  L/mol-sec
  Kb Half-Life at pH 8:      14.969  years  
  Kb Half-Life at pH 7:     149.690  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -0.26 (estimated)

 Volatilization from Water:
    Henry LC:  2.04E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.044E+017  hours   (2.518E+016 days)
    Half-Life from Model Lake : 6.594E+018  hours   (2.747E+017 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       6.19e-010       0.853        1000       
   Water     49.1            1.44e+003    1000       
   Soil      50.8            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 1.18e+003 hr




                    

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