ChemSpider 2D Image | N-[4-(Dipropylsulfamoyl)phenyl]-2-(2-thienyl)acetamide | C18H24N2O3S2

N-[4-(Dipropylsulfamoyl)phenyl]-2-(2-thienyl)acetamide

  • Molecular FormulaC18H24N2O3S2
  • Average mass380.525 Da
  • Monoisotopic mass380.122833 Da
  • ChemSpider ID2204755

More details:

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

2-Thiopheneacetamide, N-[4-[(dipropylamino)sulfonyl]phenyl]- [ACD/Index Name]
N-[4-(Dipropylsulfamoyl)phenyl]-2-(2-thienyl)acetamid [German] [ACD/IUPAC Name]
N-[4-(Dipropylsulfamoyl)phenyl]-2-(2-thienyl)acetamide [ACD/IUPAC Name]
N-[4-(Dipropylsulfamoyl)phényl]-2-(2-thiényl)acétamide [French] [ACD/IUPAC Name]
N-[4-(dipropylsulfamoyl)phenyl]-2-(thiophen-2-yl)acetamide
626207-49-6 [RN]
AC1MG6WY
AGN-PC-0KMSV2
CHEMBL1341057
HMS2433H22
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AJ-292/41695237 [DBID]
BAS 05277454 [DBID]
MLS000123127 [DBID]
SMR000123781 [DBID]
ZINC04472815 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.593
    Molar Refractivity: 103.1±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 0
    ACD/LogP: 4.25
    ACD/LogD (pH 5.5): 3.75
    ACD/BCF (pH 5.5): 417.93
    ACD/KOC (pH 5.5): 2616.94
    ACD/LogD (pH 7.4): 3.75
    ACD/BCF (pH 7.4): 417.93
    ACD/KOC (pH 7.4): 2616.93
    Polar Surface Area: 103 Å2
    Polarizability: 40.9±0.5 10-24cm3
    Surface Tension: 52.9±3.0 dyne/cm
    Molar Volume: 304.3±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  558.91  (Adapted Stein & Brown method)
    Melting Pt (deg C):  240.12  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.05E-012  (Modified Grain method)
    Subcooled liquid VP: 8.59E-010 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):  0.7839
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.1298 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.18E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.587E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -10.886  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.236
      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)    :  -0.0930
   Biowin6 (MITI Non-Linear Model):   0.0061
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5768
 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):  1.15E-007 Pa (8.59E-010 mm Hg)
  Log Koa (Koawin est  ): 15.236
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  26.2 
       Octanol/air (Koa) model:  423 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  51.0360 E-12 cm3/molecule-sec
      Half-Life =     0.210 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.515 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    :  1.78E+004
      Log Koc:  4.250 

 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 = 2.647 (BCF = 443.4)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  3.18E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.591E+009  hours   (1.496E+008 days)
    Half-Life from Model Lake : 3.918E+010  hours   (1.632E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.00232         5.03         1000       
   Water     8.05            1.44e+003    1000       
   Soil      86.3            2.88e+003    1000       
   Sediment  5.6             1.3e+004     0          
     Persistence Time: 2.99e+003 hr

    Click to predict properties on the Chemicalize site


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