ChemSpider 2D Image | MFCD02328428 | C16H13BrN2O2S

MFCD02328428

  • Molecular FormulaC16H13BrN2O2S
  • Average mass377.256 Da
  • Monoisotopic mass375.988098 Da
  • ChemSpider ID849335

More details:






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

{4-[(4-Bromophenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}(2-furyl)methanone [ACD/IUPAC Name]
{4-[(4-Bromophényl)sulfanyl]-3,5-diméthyl-1H-pyrazol-1-yl}(2-furyl)méthanone [French] [ACD/IUPAC Name]
{4-[(4-Bromphenyl)sulfanyl]-3,5-dimethyl-1H-pyrazol-1-yl}(2-furyl)methanon [German] [ACD/IUPAC Name]
4-bromophenyl 1-(2-furoyl)-3,5-dimethyl-1H-pyrazol-4-yl sulfide
Methanone, [4-[(4-bromophenyl)thio]-3,5-dimethyl-1H-pyrazol-1-yl]-2-furanyl- [ACD/Index Name]
MFCD02328428
(4-((4-bromophenyl)thio)-3,5-dimethyl-1H-pyrazol-1-yl)(furan-2-yl)methanone
[4-(4-bromophenyl)sulfanyl-3,5-dimethylpyrazol-1-yl]-(furan-2-yl)methanone
4-(4-bromophenylthio)-3,5-dimethylpyrazolyl 2-furyl ketone
4-[(4-bromophenyl)thio]-1-(2-furoyl)-3,5-dimethyl-1H-pyrazole

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

MLS000574357 [DBID]
SMR000195949 [DBID]
ZINC00624211 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 477.5±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.1±3.0 kJ/mol
Flash Point: 242.6±31.5 °C
Index of Refraction: 1.668
Molar Refractivity: 92.9±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.08
ACD/LogD (pH 5.5): 4.41
ACD/BCF (pH 5.5): 1311.90
ACD/KOC (pH 5.5): 5934.61
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 1311.90
ACD/KOC (pH 7.4): 5934.61
Polar Surface Area: 73 Å2
Polarizability: 36.8±0.5 10-24cm3
Surface Tension: 50.5±7.0 dyne/cm
Molar Volume: 249.3±7.0 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) =  5.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  452.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  190.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.02E-009  (Modified Grain method)
    Subcooled liquid VP: 4.33E-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):  0.07306
       log Kow used: 5.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.4488 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.28E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.449E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.58  (KowWin est)
  Log Kaw used:  -7.421  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.001
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5669
   Biowin2 (Non-Linear Model)     :   0.0536
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0798  (months      )
   Biowin4 (Primary Survey Model) :   3.0129  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1030
   Biowin6 (MITI Non-Linear Model):   0.0045
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5755
 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):  5.77E-005 Pa (4.33E-007 mm Hg)
  Log Koa (Koawin est  ): 13.001
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.052 
       Octanol/air (Koa) model:  2.46 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.652 
       Mackay model           :  0.806 
       Octanol/air (Koa) model:  0.995 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  76.7944 E-12 cm3/molecule-sec
      Half-Life =     0.139 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.671 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.729 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.182E+004
      Log Koc:  4.073 

 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 = 3.594 (BCF = 3927)
       log Kow used: 5.58 (estimated)

 Volatilization from Water:
    Henry LC:  9.28E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.225E+006  hours   (5.106E+004 days)
    Half-Life from Model Lake : 1.337E+007  hours   (5.57E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              89.21  percent
    Total biodegradation:        0.75  percent
    Total sludge adsorption:    88.46  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       0.00831         3.34         1000       
   Water     3.93            1.44e+003    1000       
   Soil      56.9            2.88e+003    1000       
   Sediment  39.2            1.3e+004     0          
     Persistence Time: 4.13e+003 hr




                    

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