ChemSpider 2D Image | N~2~-Ethyl-N~2~-[(4-isopropylphenyl)sulfonyl]-N-(2-thienylmethyl)glycinamide | C18H24N2O3S2

N2-Ethyl-N2-[(4-isopropylphenyl)sulfonyl]-N-(2-thienylmethyl)glycinamide

  • Molecular FormulaC18H24N2O3S2
  • Average mass380.525 Da
  • Monoisotopic mass380.122833 Da
  • ChemSpider ID1587890

More details:

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

Acetamide, 2-[ethyl[[4-(1-methylethyl)phenyl]sulfonyl]amino]-N-(2-thienylmethyl)- [ACD/Index Name]
N2-Ethyl-N2-[(4-isopropylphenyl)sulfonyl]-N-(2-thienylmethyl)glycinamid [German] [ACD/IUPAC Name]
N2-Ethyl-N2-[(4-isopropylphenyl)sulfonyl]-N-(2-thienylmethyl)glycinamide [ACD/IUPAC Name]
N2-Éthyl-N2-[(4-isopropylphényl)sulfonyl]-N-(2-thiénylméthyl)glycinamide [French] [ACD/IUPAC Name]
2-[ethyl(p-cumenylsulfonyl)amino]-N-(2-thenyl)acetamide

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

MLS000566018 [DBID]
SMR000153086 [DBID]
ZINC02654759 [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.578
Molar Refractivity: 103.1±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.53
ACD/BCF (pH 5.5): 284.24
ACD/KOC (pH 5.5): 1985.87
ACD/LogD (pH 7.4): 3.53
ACD/BCF (pH 7.4): 284.24
ACD/KOC (pH 7.4): 1985.87
Polar Surface Area: 103 Å2
Polarizability: 40.9±0.5 10-24cm3
Surface Tension: 48.2±3.0 dyne/cm
Molar Volume: 310.7±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) =  2.99

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  551.92  (Adapted Stein & Brown method)
    Melting Pt (deg C):  236.85  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.72E-012  (Modified Grain method)
    Subcooled liquid VP: 1.3E-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):  11.21
       log Kow used: 2.99 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.743 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.53E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.001E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.99  (KowWin est)
  Log Kaw used:  -10.204  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.194
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8312
   Biowin2 (Non-Linear Model)     :   0.7055
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2292  (months      )
   Biowin4 (Primary Survey Model) :   3.4356  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2011
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6752
 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):  1.73E-007 Pa (1.3E-009 mm Hg)
  Log Koa (Koawin est  ): 13.194
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  17.3 
       Octanol/air (Koa) model:  3.84 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.998 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.997 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.6417 E-12 cm3/molecule-sec
      Half-Life =     0.207 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.485 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.846E+004
      Log Koc:  4.835 

 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 = 1.605 (BCF = 40.29)
       log Kow used: 2.99 (estimated)

 Volatilization from Water:
    Henry LC:  1.53E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 7.465E+008  hours   (3.11E+007 days)
    Half-Life from Model Lake : 8.143E+009  hours   (3.393E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               5.61  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.48  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       0.0078          4.97         1000       
   Water     11              1.44e+003    1000       
   Soil      88.7            2.88e+003    1000       
   Sediment  0.27            1.3e+004     0          
     Persistence Time: 2.57e+003 hr

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