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Search term: MF = 'C_{28}H_{24}N_{2}O_{2}S'
ChemSpider 2D Image | 2-[4-(1,3-Benzothiazol-2-yl)phenoxy]-1-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone | C28H24N2O2S

2-[4-(1,3-Benzothiazol-2-yl)phenoxy]-1-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone

  • Molecular FormulaC28H24N2O2S
  • Average mass452.567 Da
  • Monoisotopic mass452.155853 Da
  • ChemSpider ID1901155

More details:

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

2-[4-(1,3-Benzothiazol-2-yl)phenoxy]-1-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanon [German] [ACD/IUPAC Name]
2-[4-(1,3-Benzothiazol-2-yl)phenoxy]-1-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)ethanone [ACD/IUPAC Name]
2-[4-(1,3-Benzothiazol-2-yl)phénoxy]-1-(1-benzyl-2,5-diméthyl-1H-pyrrol-3-yl)éthanone [French] [ACD/IUPAC Name]
Ethanone, 2-[4-(2-benzothiazolyl)phenoxy]-1-[2,5-dimethyl-1-(phenylmethyl)-1H-pyrrol-3-yl]- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 660.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 97.2±3.0 kJ/mol
Flash Point: 353.4±34.3 °C
Index of Refraction: 1.648
Molar Refractivity: 135.5±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 6.93
ACD/LogD (pH 5.5): 6.40
ACD/BCF (pH 5.5): 42877.30
ACD/KOC (pH 5.5): 71999.16
ACD/LogD (pH 7.4): 6.40
ACD/BCF (pH 7.4): 42878.62
ACD/KOC (pH 7.4): 72001.38
Polar Surface Area: 72 Å2
Polarizability: 53.7±0.5 10-24cm3
Surface Tension: 46.9±7.0 dyne/cm
Molar Volume: 372.4±7.0 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) =  7.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  618.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  267.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.19E-014  (Modified Grain method)
    Subcooled liquid VP: 2.42E-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):  0.001264
       log Kow used: 7.09 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.00040151 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.66E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.445E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.09  (KowWin est)
  Log Kaw used:  -12.636  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.726
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9083
   Biowin2 (Non-Linear Model)     :   0.7910
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9907  (months      )
   Biowin4 (Primary Survey Model) :   3.1175  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1296
   Biowin6 (MITI Non-Linear Model):   0.0031
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2205
 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):  3.23E-009 Pa (2.42E-011 mm Hg)
  Log Koa (Koawin est  ): 19.726
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  930 
       Octanol/air (Koa) model:  1.31E+007 
   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 = 186.2263 E-12 cm3/molecule-sec
      Half-Life =     0.057 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.689 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   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    :  1.918E+007
      Log Koc:  7.283 

 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 = 3.846 (BCF = 7015)
       log Kow used: 7.09 (estimated)

 Volatilization from Water:
    Henry LC:  5.66E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.201E+011  hours   (9.169E+009 days)
    Half-Life from Model Lake : 2.401E+012  hours   (1E+011 days)

 Removal In Wastewater Treatment:
    Total removal:              93.88  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.10  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       0.00081         1.38         1000       
   Water     1.28            1.44e+003    1000       
   Soil      42.2            2.88e+003    1000       
   Sediment  56.6            1.3e+004     0          
     Persistence Time: 6.02e+003 hr

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