ChemSpider 2D Image | 4,4-Dimethyl-2-{[2-(4-morpholinyl)ethyl]amino}-6-oxo-N-(4-phenoxyphenyl)-1-cyclohexene-1-carbothioamide | C27H33N3O3S

4,4-Dimethyl-2-{[2-(4-morpholinyl)ethyl]amino}-6-oxo-N-(4-phenoxyphenyl)-1-cyclohexene-1-carbothioamide

  • Molecular FormulaC27H33N3O3S
  • Average mass479.634 Da
  • Monoisotopic mass479.224274 Da
  • ChemSpider ID1237684

More details:

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

1-Cyclohexene-1-carbothioamide, 4,4-dimethyl-2-[[2-(4-morpholinyl)ethyl]amino]-6-oxo-N-(4-phenoxyphenyl)- [ACD/Index Name]
4,4-Dimethyl-2-{[2-(4-morpholinyl)ethyl]amino}-6-oxo-N-(4-phenoxyphenyl)-1-cyclohexen-1-carbothioamid [German] [ACD/IUPAC Name]
4,4-Dimethyl-2-{[2-(4-morpholinyl)ethyl]amino}-6-oxo-N-(4-phenoxyphenyl)-1-cyclohexene-1-carbothioamide [ACD/IUPAC Name]
4,4-Diméthyl-2-{[2-(4-morpholinyl)éthyl]amino}-6-oxo-N-(4-phénoxyphényl)-1-cyclohexène-1-carbothioamide [French] [ACD/IUPAC Name]
4,4-Dimethyl-2-(2-morpholin-4-yl-ethylamino)-6-oxo-cyclohex-1-enecarbothioic acid (4-phenoxy-phenyl)-amide
4,4-dimethyl-2-(2-morpholin-4-ylethylamino)-6-oxo-N-(4-phenoxyphenyl)cyclohexene-1-carbothioamide
4,4-dimethyl-2-{[2-(morpholin-4-yl)ethyl]amino}-6-oxo-N-(4-phenoxyphenyl)cyclohex-1-ene-1-carbothioamide
5,5-dimethyl-3-[(2-morpholin-4-ylethyl)amino]-2-{[(4-phenoxyphenyl)amino]thioxomethyl}cyclohex-2-en-1-one
517869-62-4 [RN]

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

A3447/0146350 [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: 607.9±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 90.3±3.0 kJ/mol
    Flash Point: 321.4±34.3 °C
    Index of Refraction: 1.637
    Molar Refractivity: 138.2±0.4 cm3
    #H bond acceptors: 6
    #H bond donors: 2
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.75
    ACD/LogD (pH 5.5): 2.33
    ACD/BCF (pH 5.5): 13.68
    ACD/KOC (pH 5.5): 75.45
    ACD/LogD (pH 7.4): 3.80
    ACD/BCF (pH 7.4): 405.36
    ACD/KOC (pH 7.4): 2235.58
    Polar Surface Area: 95 Å2
    Polarizability: 54.8±0.5 10-24cm3
    Surface Tension: 59.5±5.0 dyne/cm
    Molar Volume: 385.1±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) =  3.15

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  607.55  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.84  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-013  (Modified Grain method)
    Subcooled liquid VP: 4.68E-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):  1.99
       log Kow used: 3.15 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  62.556 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aliphatic Amines
       Vinyl/Allyl Ketones

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.12E-019  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.679E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.15  (KowWin est)
  Log Kaw used:  -17.339  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  20.489
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4135
   Biowin2 (Non-Linear Model)     :   0.0223
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5753  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0131  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0343
   Biowin6 (MITI Non-Linear Model):   0.0033
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9026
 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):  6.24E-009 Pa (4.68E-011 mm Hg)
  Log Koa (Koawin est  ): 20.489
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  481 
       Octanol/air (Koa) model:  7.57E+007 
   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 = 334.5104 E-12 cm3/molecule-sec
      Half-Life =     0.032 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.022 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   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    :  4863
      Log Koc:  3.687 

 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 = 1.722 (BCF = 52.72)
       log Kow used: 3.15 (estimated)

 Volatilization from Water:
    Henry LC:  1.12E-019 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.145E+016  hours   (4.77E+014 days)
    Half-Life from Model Lake : 1.249E+017  hours   (5.204E+015 days)

 Removal In Wastewater Treatment:
    Total removal:               7.19  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.05  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       7.64e-009       0.744        1000       
   Water     6               4.32e+003    1000       
   Soil      93.7            8.64e+003    1000       
   Sediment  0.25            3.89e+004    0          
     Persistence Time: 6.9e+003 hr

    Click to predict properties on the Chemicalize site


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