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Search term: MF = 'C_{20}H_{16}O_{3}S'
ChemSpider 2D Image | 2-(1-Naphthyl)-2-oxoethyl 2-(methylsulfanyl)benzoate | C20H16O3S

2-(1-Naphthyl)-2-oxoethyl 2-(methylsulfanyl)benzoate

  • Molecular FormulaC20H16O3S
  • Average mass336.404 Da
  • Monoisotopic mass336.082001 Da
  • ChemSpider ID7394152

More details:

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

2-(1-Naphthyl)-2-oxoethyl 2-(methylsulfanyl)benzoate [ACD/IUPAC Name]
2-(1-Naphthyl)-2-oxoethyl-2-(methylsulfanyl)benzoat [German] [ACD/IUPAC Name]
2-(Méthylsulfanyl)benzoate de 2-(1-naphtyl)-2-oxoéthyle [French] [ACD/IUPAC Name]
Benzoic acid, 2-(methylthio)-, 2-(1-naphthalenyl)-2-oxoethyl ester [ACD/Index Name]

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

ZINC07976710 [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: 552.0±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.2±3.0 kJ/mol
Flash Point: 285.6±14.0 °C
Index of Refraction: 1.664
Molar Refractivity: 97.5±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.59
ACD/LogD (pH 5.5): 5.22
ACD/BCF (pH 5.5): 5453.35
ACD/KOC (pH 5.5): 16454.92
ACD/LogD (pH 7.4): 5.22
ACD/BCF (pH 7.4): 5453.35
ACD/KOC (pH 7.4): 16454.92
Polar Surface Area: 69 Å2
Polarizability: 38.7±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 262.9±5.0 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) =  4.45

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  470.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  184.49  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.36E-009  (Modified Grain method)
    Subcooled liquid VP: 1.56E-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):  1.194
       log Kow used: 4.45 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.63176 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.31E-011  atm-m3/mole
   Group Method:   3.88E-011  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.246E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.45  (KowWin est)
  Log Kaw used:  -8.420  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.870
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7684
   Biowin2 (Non-Linear Model)     :   0.8651
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5735  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5691  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3130
   Biowin6 (MITI Non-Linear Model):   0.1057
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4873
 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):  2.08E-005 Pa (1.56E-007 mm Hg)
  Log Koa (Koawin est  ): 12.870
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.144 
       Octanol/air (Koa) model:  1.82 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.839 
       Mackay model           :  0.92 
       Octanol/air (Koa) model:  0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9357 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.949 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.88 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.947E+004
      Log Koc:  4.289 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  6.242E-001  L/mol-sec
  Kb Half-Life at pH 8:      12.852  days   
  Kb Half-Life at pH 7:     128.523  days   

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.883 (BCF = 76.47)
       log Kow used: 4.45 (estimated)

 Volatilization from Water:
    Henry LC:  9.31E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.153E+007  hours   (4.806E+005 days)
    Half-Life from Model Lake : 1.258E+008  hours   (5.243E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.37  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    52.87  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       0.00509         9.9          1000       
   Water     10.2            900          1000       
   Soil      83              1.8e+003     1000       
   Sediment  6.83            8.1e+003     0          
     Persistence Time: 1.96e+003 hr

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