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Search term: MF = 'C_{19}H_{20}N_{2}O_{4}S_{2}'
ChemSpider 2D Image | 2-(4-Isopropylphenoxy)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]acetamide | C19H20N2O4S2

2-(4-Isopropylphenoxy)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]acetamide

  • Molecular FormulaC19H20N2O4S2
  • Average mass404.503 Da
  • Monoisotopic mass404.086456 Da
  • ChemSpider ID916844

More details:

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

2-(4-Isopropylphenoxy)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]acetamid [German] [ACD/IUPAC Name]
2-(4-Isopropylphenoxy)-N-[6-(methylsulfonyl)-1,3-benzothiazol-2-yl]acetamide [ACD/IUPAC Name]
2-(4-Isopropylphénoxy)-N-[6-(méthylsulfonyl)-1,3-benzothiazol-2-yl]acétamide [French] [ACD/IUPAC Name]
Acetamide, 2-[4-(1-methylethyl)phenoxy]-N-[6-(methylsulfonyl)-2-benzothiazolyl]- [ACD/Index Name]
2-(4-Isopropyl-phenoxy)-N-(6-methanesulfonyl-benzothiazol-2-yl)-acetamide
2-[4-(methylethyl)phenoxy]-N-[6-(methylsulfonyl)benzothiazol-2-yl]acetamide
N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)-2-(4-propan-2-ylphenoxy)acetamide

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

BAS 04806600 [DBID]
ZINC00783718 [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: 1.633
Molar Refractivity: 107.0±0.4 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.08
ACD/LogD (pH 5.5): 2.86
ACD/BCF (pH 5.5): 88.37
ACD/KOC (pH 5.5): 859.81
ACD/LogD (pH 7.4): 2.77
ACD/BCF (pH 7.4): 71.37
ACD/KOC (pH 7.4): 694.41
Polar Surface Area: 122 Å2
Polarizability: 42.4±0.5 10-24cm3
Surface Tension: 59.2±3.0 dyne/cm
Molar Volume: 299.6±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) =  3.78

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  605.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  262.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.32E-013  (Modified Grain method)
    Subcooled liquid VP: 5.2E-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):  1.697
       log Kow used: 3.78 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  14.093 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.91E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.140E-014 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.78  (KowWin est)
  Log Kaw used:  -15.617  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.397
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9517
   Biowin2 (Non-Linear Model)     :   0.9417
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1181  (months      )
   Biowin4 (Primary Survey Model) :   3.4782  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0710
   Biowin6 (MITI Non-Linear Model):   0.0047
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5159
 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):  6.93E-009 Pa (5.2E-011 mm Hg)
  Log Koa (Koawin est  ): 19.397
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  433 
       Octanol/air (Koa) model:  6.12E+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 =  36.2173 E-12 cm3/molecule-sec
      Half-Life =     0.295 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.544 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    :  8.663E+004
      Log Koc:  4.938 

 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 = 2.211 (BCF = 162.5)
       log Kow used: 3.78 (estimated)

 Volatilization from Water:
    Henry LC:  5.91E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.992E+014  hours   (8.302E+012 days)
    Half-Life from Model Lake : 2.174E+015  hours   (9.057E+013 days)

 Removal In Wastewater Treatment:
    Total removal:              21.12  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    20.87  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       8.63e-007       7.09         1000       
   Water     8.77            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.53            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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