ChemSpider 2D Image | Phenyl(2-pyrimidinylsulfanyl)acetate | C12H9N2O2S

Phenyl(2-pyrimidinylsulfanyl)acetate

  • Molecular FormulaC12H9N2O2S
  • Average mass245.278 Da
  • Monoisotopic mass245.039017 Da
  • ChemSpider ID3542579

  • Charge - Charge

More details:

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

Benzeneacetic acid, α-(2-pyrimidinylthio)-, ion(1-) [ACD/Index Name]
Phenyl(2-pyrimidinylsulfanyl)acetat [German] [ACD/IUPAC Name]
Phenyl(2-pyrimidinylsulfanyl)acetate [ACD/IUPAC Name]
Phényl(2-pyrimidinylsulfanyl)acétate [French] [ACD/IUPAC Name]

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

Density:
Boiling Point: 424.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 71.6±3.0 kJ/mol
Flash Point: 210.5±26.8 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.64
ACD/LogD (pH 5.5): -0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.22
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 91 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.97

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  401.83  (Adapted Stein & Brown method)
    Melting Pt (deg C):  162.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.91E-007  (Modified Grain method)
    Subcooled liquid VP: 7.5E-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):  1277
       log Kow used: 1.97 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  10659 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.99E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.385E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.97  (KowWin est)
  Log Kaw used:  -10.090  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.060
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8311
   Biowin2 (Non-Linear Model)     :   0.8758
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0415  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8829  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2166
   Biowin6 (MITI Non-Linear Model):   0.0974
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5107
 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):  0.001 Pa (7.5E-006 mm Hg)
  Log Koa (Koawin est  ): 12.060
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.003 
       Octanol/air (Koa) model:  0.282 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0978 
       Mackay model           :  0.194 
       Octanol/air (Koa) model:  0.958 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.9778 E-12 cm3/molecule-sec
      Half-Life =     0.595 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.139 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.146 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  201.8
      Log Koc:  2.305 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 1.97 (estimated)

 Volatilization from Water:
    Henry LC:  1.99E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.617E+008  hours   (1.924E+007 days)
    Half-Life from Model Lake : 5.037E+009  hours   (2.099E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               2.22  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.12  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       4.37e-005       14.3         1000       
   Water     23.1            360          1000       
   Soil      76.8            720          1000       
   Sediment  0.0791          3.24e+003    0          
     Persistence Time: 706 hr

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