ChemSpider 2D Image | S-2-Pyridinyl 4-bromobenzenecarbothioate | C12H8BrNOS

S-2-Pyridinyl 4-bromobenzenecarbothioate

  • Molecular FormulaC12H8BrNOS
  • Average mass294.167 Da
  • Monoisotopic mass292.950989 Da
  • ChemSpider ID231982

More details:

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

4-Bromobenzènecarbothioate de S-2-pyridinyle [French] [ACD/IUPAC Name]
Benzenecarbothioic acid, 4-bromo-, S-2-pyridinyl ester [ACD/Index Name]
S-2-Pyridinyl 4-bromobenzenecarbothioate [ACD/IUPAC Name]
S-2-Pyridinyl-4-brombenzolcarbothioat [German] [ACD/IUPAC Name]
(4-bromophenyl)(pyridin-2-ylsulfanyl)methanone
307930-87-6 [RN]

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

NSC98841 [DBID]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 396.3±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.5±26.8 °C
Index of Refraction: 1.683
Molar Refractivity: 69.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.35
ACD/BCF (pH 5.5): 205.99
ACD/KOC (pH 5.5): 1577.07
ACD/LogD (pH 7.4): 3.35
ACD/BCF (pH 7.4): 205.99
ACD/KOC (pH 7.4): 1577.08
Polar Surface Area: 55 Å2
Polarizability: 27.6±0.5 10-24cm3
Surface Tension: 64.8±5.0 dyne/cm
Molar Volume: 183.9±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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.89  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.59E-006  (Modified Grain method)
    Subcooled liquid VP: 3.47E-005 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):  6.682
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  222.08 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.01E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.500E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -5.689  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.549
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3426
   Biowin2 (Non-Linear Model)     :   0.0112
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1989  (months      )
   Biowin4 (Primary Survey Model) :   3.2511  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0360
   Biowin6 (MITI Non-Linear Model):   0.0186
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7137
 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):  0.00463 Pa (3.47E-005 mm Hg)
  Log Koa (Koawin est  ): 9.549
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000648 
       Octanol/air (Koa) model:  0.000869 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0229 
       Mackay model           :  0.0493 
       Octanol/air (Koa) model:  0.065 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   2.3518 E-12 cm3/molecule-sec
      Half-Life =     4.548 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    54.575 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0361 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3519
      Log Koc:  3.546 

 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 = 2.274 (BCF = 187.8)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  5.01E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.005E+004  hours   (835.2 days)
    Half-Life from Model Lake : 2.188E+005  hours   (9118 days)

 Removal In Wastewater Treatment:
    Total removal:              24.11  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.83  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       0.192           109          1000       
   Water     9.48            1.44e+003    1000       
   Soil      88.3            2.88e+003    1000       
   Sediment  2.01            1.3e+004     0          
     Persistence Time: 2.59e+003 hr

Click to predict properties on the Chemicalize site


Advertisement