ChemSpider 2D Image | N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-N~2~-(1,1-dioxidotetrahydro-3-thiophenyl)-N~2~-methylglycinamide | C21H33N3O6S

N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-N2-(1,1-dioxidotetrahydro-3-thiophenyl)-N2-methylglycinamide

  • Molecular FormulaC21H33N3O6S
  • Average mass455.568 Da
  • Monoisotopic mass455.209015 Da
  • ChemSpider ID10926228

More details:

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

Acetamide, N-[2,5-diethoxy-4-(4-morpholinyl)phenyl]-2-[methyl(tetrahydro-1,1-dioxido-3-thienyl)amino]- [ACD/Index Name]
N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-N2-(1,1-dioxidotetrahydro-3-thiophenyl)-N2-methylglycinamid [German] [ACD/IUPAC Name]
N-[2,5-Diethoxy-4-(4-morpholinyl)phenyl]-N2-(1,1-dioxidotetrahydro-3-thiophenyl)-N2-methylglycinamide [ACD/IUPAC Name]
N-[2,5-Diéthoxy-4-(4-morpholinyl)phényl]-N2-(1,1-dioxydotétrahydro-3-thiophényl)-N2-méthylglycinamide [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 715.2±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.3 mmHg at 25°C
Enthalpy of Vaporization: 104.5±3.0 kJ/mol
Flash Point: 386.3±32.9 °C
Index of Refraction: 1.584
Molar Refractivity: 117.7±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: -0.16
ACD/LogD (pH 5.5): -0.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.56
ACD/LogD (pH 7.4): 0.70
ACD/BCF (pH 7.4): 1.94
ACD/KOC (pH 7.4): 54.09
Polar Surface Area: 106 Å2
Polarizability: 46.6±0.5 10-24cm3
Surface Tension: 56.7±5.0 dyne/cm
Molar Volume: 351.6±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) =  -0.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  614.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  265.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.12E-014  (Modified Grain method)
    Subcooled liquid VP: 3.13E-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):  76.41
       log Kow used: -0.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  18371 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.70E-021  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.586E-016 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -0.06  (KowWin est)
  Log Kaw used:  -18.957  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.897
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2467
   Biowin2 (Non-Linear Model)     :   0.0156
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.5037  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.9644  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0222
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.9350
 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):  4.17E-009 Pa (3.13E-011 mm Hg)
  Log Koa (Koawin est  ): 18.897
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  719 
       Octanol/air (Koa) model:  1.94E+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 = 390.7887 E-12 cm3/molecule-sec
      Half-Life =     0.027 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.707 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    :  564.6
      Log Koc:  2.752 

 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 = 0.500 (BCF = 3.162)
       log Kow used: -0.06 (estimated)

 Volatilization from Water:
    Henry LC:  2.7E-021 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.628E+017  hours   (1.928E+016 days)
    Half-Life from Model Lake : 5.049E+018  hours   (2.104E+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       1.26e-009       0.657        1000       
   Water     53.3            4.32e+003    1000       
   Soil      46.6            8.64e+003    1000       
   Sediment  0.106           3.89e+004    0          
     Persistence Time: 1.53e+003 hr

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