ChemSpider 2D Image | N-(6-Ethoxy-1,3-benzothiazol-2-yl)-N~2~-(2-thienylsulfonyl)valinamide | C18H21N3O4S3

N-(6-Ethoxy-1,3-benzothiazol-2-yl)-N2-(2-thienylsulfonyl)valinamide

  • Molecular FormulaC18H21N3O4S3
  • Average mass439.572 Da
  • Monoisotopic mass439.069427 Da
  • ChemSpider ID2495258

More details:

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

Butanamide, N-(6-ethoxy-2-benzothiazolyl)-3-methyl-2-[(2-thienylsulfonyl)amino]- [ACD/Index Name]
N-(6-Ethoxy-1,3-benzothiazol-2-yl)-N2-(2-thienylsulfonyl)valinamid [German] [ACD/IUPAC Name]
N-(6-Ethoxy-1,3-benzothiazol-2-yl)-N2-(2-thienylsulfonyl)valinamide [ACD/IUPAC Name]
N-(6-Éthoxy-1,3-benzothiazol-2-yl)-N2-(2-thiénylsulfonyl)valinamide [French] [ACD/IUPAC Name]
N1-(6-ethoxy-1,3-benzothiazol-2-yl)-N2-(thien-2-ylsulfonyl)valinamide

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

MLS000086904 [DBID]
SMR000023127 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.641
Molar Refractivity: 113.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.14
ACD/BCF (pH 5.5): 143.01
ACD/KOC (pH 5.5): 1213.96
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 128.25
ACD/KOC (pH 7.4): 1088.65
Polar Surface Area: 162 Å2
Polarizability: 45.0±0.5 10-24cm3
Surface Tension: 62.3±3.0 dyne/cm
Molar Volume: 314.6±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) =  3.75

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.24E-014  (Modified Grain method)
    Subcooled liquid VP: 7.5E-012 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):  1.092
       log Kow used: 3.75 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5.7933 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.07E-017  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.568E-015 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.75  (KowWin est)
  Log Kaw used:  -15.359  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.109
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8803
   Biowin2 (Non-Linear Model)     :   0.8464
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1155  (months      )
   Biowin4 (Primary Survey Model) :   3.4961  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2751
   Biowin6 (MITI Non-Linear Model):   0.0010
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6708
 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):  1E-009 Pa (7.5E-012 mm Hg)
  Log Koa (Koawin est  ): 19.109
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3E+003 
       Octanol/air (Koa) model:  3.16E+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 =  72.2162 E-12 cm3/molecule-sec
      Half-Life =     0.148 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.777 Hrs
   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    :  1.641E+005
      Log Koc:  5.215 

 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 = 2.186 (BCF = 153.4)
       log Kow used: 3.75 (estimated)

 Volatilization from Water:
    Henry LC:  1.07E-017 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.147E+014  hours   (4.78E+012 days)
    Half-Life from Model Lake : 1.252E+015  hours   (5.215E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              20.08  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    19.84  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       1.19e-005       3.55         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.8            2.88e+003    1000       
   Sediment  1.42            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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