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Search term: MF = 'C_{16}H_{13}NO_{2}S'
ChemSpider 2D Image | Methyl (2-phenyl-1,3-benzothiazol-5-yl)acetate | C16H13NO2S

Methyl (2-phenyl-1,3-benzothiazol-5-yl)acetate

  • Molecular FormulaC16H13NO2S
  • Average mass283.345 Da
  • Monoisotopic mass283.066711 Da
  • ChemSpider ID634371

More details:

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

(2-Phényl-1,3-benzothiazol-5-yl)acétate de méthyle [French] [ACD/IUPAC Name]
(2-Phenyl-benzothiazol-5-yl)-acetic acid methyl ester
5-Benzothiazoleacetic acid, 2-phenyl-, methyl ester [ACD/Index Name]
Methyl (2-phenyl-1,3-benzothiazol-5-yl)acetate [ACD/IUPAC Name]
Methyl-(2-phenyl-1,3-benzothiazol-5-yl)acetat [German] [ACD/IUPAC Name]
2-(2-phenyl-1,3-benzothiazol-5-yl)acetic acid methyl ester
49739-96-0 [RN]
methyl 2-(2-phenylbenzo[d]thiazol-5-yl)acetate
methyl 2-(2-phenylbenzothiazol-5-yl)acetate

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

BAS 00417146 [DBID]
Enamine_001446 [DBID]
MLS000566931 [DBID]
SMR000174961 [DBID]
ZINC00134539 [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: 433.5±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.9±3.0 kJ/mol
Flash Point: 216.0±26.5 °C
Index of Refraction: 1.643
Molar Refractivity: 81.1±0.3 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 4.09
ACD/BCF (pH 5.5): 754.94
ACD/KOC (pH 5.5): 3995.86
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 754.96
ACD/KOC (pH 7.4): 3995.92
Polar Surface Area: 67 Å2
Polarizability: 32.2±0.5 10-24cm3
Surface Tension: 52.2±3.0 dyne/cm
Molar Volume: 224.3±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  427.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  169.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.65E-008  (Modified Grain method)
    Subcooled liquid VP: 1.74E-006 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):  5.646
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.55E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.731E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -8.511  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.531
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9696
   Biowin2 (Non-Linear Model)     :   0.9957
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6604  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6043  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2234
   Biowin6 (MITI Non-Linear Model):   0.0869
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2613
 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):  0.000232 Pa (1.74E-006 mm Hg)
  Log Koa (Koawin est  ): 12.531
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0129 
       Octanol/air (Koa) model:  0.834 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.318 
       Mackay model           :  0.508 
       Octanol/air (Koa) model:  0.985 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.0940 E-12 cm3/molecule-sec
      Half-Life =     0.759 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.107 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.413 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.186E+004
      Log Koc:  4.503 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.145E-001  L/mol-sec
  Kb Half-Life at pH 8:      37.401  days   
  Kb Half-Life at pH 7:       1.024  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.396 (BCF = 248.9)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.55E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.305E+007  hours   (5.439E+005 days)
    Half-Life from Model Lake : 1.424E+008  hours   (5.933E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.000868        18.2         1000       
   Water     10.9            900          1000       
   Soil      86.4            1.8e+003     1000       
   Sediment  2.7             8.1e+003     0          
     Persistence Time: 1.89e+003 hr

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