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ChemSpider 2D Image | N-{2-[(4-Chlorophenyl)sulfanyl]phenyl}nicotinamide | C18H13ClN2OS

N-{2-[(4-Chlorophenyl)sulfanyl]phenyl}nicotinamide

  • Molecular FormulaC18H13ClN2OS
  • Average mass340.827 Da
  • Monoisotopic mass340.043701 Da
  • ChemSpider ID2233682

More details:

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

3-Pyridinecarboxamide, N-[2-[(4-chlorophenyl)thio]phenyl]- [ACD/Index Name]
N-{2-[(4-Chlorophenyl)sulfanyl]phenyl}nicotinamide [ACD/IUPAC Name]
N-{2-[(4-Chlorophényl)sulfanyl]phényl}nicotinamide [French] [ACD/IUPAC Name]
N-{2-[(4-Chlorphenyl)sulfanyl]phenyl}nicotinamid [German] [ACD/IUPAC Name]
N-{2-[(4-chlorophenyl)sulfanyl]phenyl}pyridine-3-carboxamide
N-{2-[(4-chlorophenyl)thio]phenyl}nicotinamide

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

ZINC05065452 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 430.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 68.6±3.0 kJ/mol
Flash Point: 214.3±25.9 °C
Index of Refraction: 1.692
Molar Refractivity: 95.2±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.58
ACD/LogD (pH 5.5): 4.57
ACD/BCF (pH 5.5): 1754.92
ACD/KOC (pH 5.5): 7303.59
ACD/LogD (pH 7.4): 4.57
ACD/BCF (pH 7.4): 1759.03
ACD/KOC (pH 7.4): 7320.71
Polar Surface Area: 67 Å2
Polarizability: 37.7±0.5 10-24cm3
Surface Tension: 65.9±5.0 dyne/cm
Molar Volume: 248.6±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) =  3.89

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  520.03  (Adapted Stein & Brown method)
    Melting Pt (deg C):  221.96  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.66E-011  (Modified Grain method)
    Subcooled liquid VP: 8.52E-009 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):  3.351
       log Kow used: 3.89 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.8355 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.90E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.913E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.89  (KowWin est)
  Log Kaw used:  -12.550  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.440
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4584
   Biowin2 (Non-Linear Model)     :   0.0577
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9710  (months      )
   Biowin4 (Primary Survey Model) :   3.3774  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1039
   Biowin6 (MITI Non-Linear Model):   0.0035
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6382
 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):  1.14E-006 Pa (8.52E-009 mm Hg)
  Log Koa (Koawin est  ): 16.440
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.64 
       Octanol/air (Koa) model:  6.76E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.99 
       Mackay model           :  0.995 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.6333 E-12 cm3/molecule-sec
      Half-Life =     0.919 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.033 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.992 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.097E+004
      Log Koc:  4.612 

 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 = 2.295 (BCF = 197.4)
       log Kow used: 3.89 (estimated)

 Volatilization from Water:
    Henry LC:  6.9E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.567E+011  hours   (6.527E+009 days)
    Half-Life from Model Lake : 1.709E+012  hours   (7.121E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              25.31  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.02  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       4.97e-006       22.1         1000       
   Water     8.63            1.44e+003    1000       
   Soil      89.4            2.88e+003    1000       
   Sediment  1.97            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

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