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Search term: MF = 'C_{17}H_{17}NO_{2}S'
ChemSpider 2D Image | 3-(4-Isopropoxy-benzyl)-3H-benzothiazol-2-one | C17H17NO2S

3-(4-Isopropoxy-benzyl)-3H-benzothiazol-2-one

  • Molecular FormulaC17H17NO2S
  • Average mass299.387 Da
  • Monoisotopic mass299.097992 Da
  • ChemSpider ID932286

More details:

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

2(3H)-Benzothiazolone, 3-[[4-(1-methylethoxy)phenyl]methyl]- [ACD/Index Name]
3-(4-Isopropoxybenzyl)-1,3-benzothiazol-2(3H)-on [German] [ACD/IUPAC Name]
3-(4-Isopropoxybenzyl)-1,3-benzothiazol-2(3H)-one [ACD/IUPAC Name]
3-(4-Isopropoxybenzyl)-1,3-benzothiazol-2(3H)-one [French] [ACD/IUPAC Name]
3-(4-Isopropoxy-benzyl)-3H-benzothiazol-2-one
3-(4-isopropoxybenzyl)benzo[d]thiazol-2(3H)-one
3-[(4-propan-2-yloxyphenyl)methyl]-1,3-benzothiazol-2-one
3-[4-(propan-2-yloxy)benzyl]-1,3-benzothiazol-2(3H)-one
3-{[4-(methylethoxy)phenyl]methyl}-3-hydrobenzothiazol-2-one
3-{[4-(propan-2-yloxy)phenyl]methyl}-2,3-dihydro-1,3-benzothiazol-2-one
More...

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

BAS 08977256 [DBID]
MLS000528527 [DBID]
SMR000121102 [DBID]
ZINC00814289 [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: 465.7±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.7±3.0 kJ/mol
Flash Point: 235.4±29.3 °C
Index of Refraction: 1.633
Molar Refractivity: 86.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.55
ACD/LogD (pH 5.5): 4.35
ACD/BCF (pH 5.5): 1187.10
ACD/KOC (pH 5.5): 5524.82
ACD/LogD (pH 7.4): 4.35
ACD/BCF (pH 7.4): 1187.10
ACD/KOC (pH 7.4): 5524.82
Polar Surface Area: 55 Å2
Polarizability: 34.1±0.5 10-24cm3
Surface Tension: 51.7±3.0 dyne/cm
Molar Volume: 241.3±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) =  4.88

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  442.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  185.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.57E-008  (Modified Grain method)
    Subcooled liquid VP: 7.5E-007 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):  0.8452
       log Kow used: 4.88 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.39337 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.68E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.318E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.88  (KowWin est)
  Log Kaw used:  -5.564  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.444
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8165
   Biowin2 (Non-Linear Model)     :   0.8824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4327  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6865  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0666
   Biowin6 (MITI Non-Linear Model):   0.0266
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0817
 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):  0.0001 Pa (7.5E-007 mm Hg)
  Log Koa (Koawin est  ): 10.444
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.03 
       Octanol/air (Koa) model:  0.00682 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.52 
       Mackay model           :  0.706 
       Octanol/air (Koa) model:  0.353 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  48.8955 E-12 cm3/molecule-sec
      Half-Life =     0.219 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.625 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.613 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  290.9
      Log Koc:  2.464 

 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 = 3.056 (BCF = 1138)
       log Kow used: 4.88 (estimated)

 Volatilization from Water:
    Henry LC:  6.68E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.517E+004  hours   (632 days)
    Half-Life from Model Lake : 1.656E+005  hours   (6900 days)

 Removal In Wastewater Treatment:
    Total removal:              73.54  percent
    Total biodegradation:        0.65  percent
    Total sludge adsorption:    72.89  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       0.127           5.25         1000       
   Water     11.6            900          1000       
   Soil      67.8            1.8e+003     1000       
   Sediment  20.5            8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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