ChemSpider 2D Image | N-[4-(Diethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thiophenyl)-3-methylbutanamide | C20H32N2O3S

N-[4-(Diethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thiophenyl)-3-methylbutanamide

  • Molecular FormulaC20H32N2O3S
  • Average mass380.545 Da
  • Monoisotopic mass380.213348 Da
  • ChemSpider ID11981550

More details:

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

Butanamide, N-[[4-(diethylamino)phenyl]methyl]-3-methyl-N-(tetrahydro-1,1-dioxido-3-thienyl)- [ACD/Index Name]
N-[4-(Diethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thiophenyl)-3-methylbutanamid [German] [ACD/IUPAC Name]
N-[4-(Diethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thiophenyl)-3-methylbutanamide [ACD/IUPAC Name]
N-[4-(Diethylamino)benzyl]-N-(1,1-dioxidotetrahydrothiophen-3-yl)-3-methylbutanamide
N-[4-(Diéthylamino)benzyl]-N-(1,1-dioxydotétrahydro-3-thiophényl)-3-méthylbutanamide [French] [ACD/IUPAC Name]
N-[4-(diethylamino)benzyl]-N-(1,1-dioxidotetrahydro-3-thienyl)-3-methylbutanamide

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

Density: 1.2±0.1 g/cm3
Boiling Point: 589.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.7 mmHg at 25°C
Enthalpy of Vaporization: 88.0±3.0 kJ/mol
Flash Point: 310.4±30.1 °C
Index of Refraction: 1.556
Molar Refractivity: 106.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.57
ACD/LogD (pH 5.5): 1.97
ACD/BCF (pH 5.5): 11.89
ACD/KOC (pH 5.5): 120.44
ACD/LogD (pH 7.4): 2.76
ACD/BCF (pH 7.4): 71.89
ACD/KOC (pH 7.4): 728.18
Polar Surface Area: 66 Å2
Polarizability: 42.1±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 330.3±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) =  2.64

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  494.19  (Adapted Stein & Brown method)
    Melting Pt (deg C):  209.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.19E-010  (Modified Grain method)
    Subcooled liquid VP: 3.85E-008 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):  22.44
       log Kow used: 2.64 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  240.52 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.88E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.350E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.64  (KowWin est)
  Log Kaw used:  -12.114  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.754
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5713
   Biowin2 (Non-Linear Model)     :   0.1271
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0492  (months      )
   Biowin4 (Primary Survey Model) :   3.2161  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2302
   Biowin6 (MITI Non-Linear Model):   0.0020
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9225
 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):  5.13E-006 Pa (3.85E-008 mm Hg)
  Log Koa (Koawin est  ): 14.754
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.584 
       Octanol/air (Koa) model:  139 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.955 
       Mackay model           :  0.979 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 243.9243 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.526 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.967 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.145E+004
      Log Koc:  4.059 

 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 = 1.333 (BCF = 21.54)
       log Kow used: 2.64 (estimated)

 Volatilization from Water:
    Henry LC:  1.88E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.075E+010  hours   (2.531E+009 days)
    Half-Life from Model Lake : 6.628E+011  hours   (2.761E+010 days)

 Removal In Wastewater Treatment:
    Total removal:               3.56  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.46  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       3.41e-006       1.05         1000       
   Water     13.2            1.44e+003    1000       
   Soil      86.7            2.88e+003    1000       
   Sediment  0.149           1.3e+004     0          
     Persistence Time: 2.48e+003 hr

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