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ChemSpider 2D Image | 4-{2-[(4-Chlorobenzyl)sulfanyl]ethyl}pyridine | C14H14ClNS

4-{2-[(4-Chlorobenzyl)sulfanyl]ethyl}pyridine

  • Molecular FormulaC14H14ClNS
  • Average mass263.786 Da
  • Monoisotopic mass263.053558 Da
  • ChemSpider ID1623473

More details:






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

4-{2-[(4-Chlorbenzyl)sulfanyl]ethyl}pyridin [German] [ACD/IUPAC Name]
4-{2-[(4-Chlorobenzyl)sulfanyl]ethyl}pyridine [ACD/IUPAC Name]
4-{2-[(4-Chlorobenzyl)sulfanyl]éthyl}pyridine [French] [ACD/IUPAC Name]
Pyridine, 4-[2-[[(4-chlorophenyl)methyl]thio]ethyl]- [ACD/Index Name]
4-[2-[(4-chlorobenzyl)thio]ethyl]pyridine;phosphoric acid
4-{2-[(4-chlorobenzyl)thio]ethyl}pyridine

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

CBDivE_000453 [DBID]
CBDivE_011422 [DBID]
ZINC02810254 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 405.9±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 63.2±3.0 kJ/mol
Flash Point: 199.3±25.9 °C
Index of Refraction: 1.611
Molar Refractivity: 75.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 3.99
ACD/BCF (pH 5.5): 489.78
ACD/KOC (pH 5.5): 2140.07
ACD/LogD (pH 7.4): 4.46
ACD/BCF (pH 7.4): 1445.06
ACD/KOC (pH 7.4): 6314.16
Polar Surface Area: 38 Å2
Polarizability: 30.1±0.5 10-24cm3
Surface Tension: 48.4±3.0 dyne/cm
Molar Volume: 218.6±3.0 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) =  4.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  362.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  124.01  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  6.75E-006  (Modified Grain method)
    Subcooled liquid VP: 6.53E-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):  87.14
       log Kow used: 4.28 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  12.334 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.59E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.689E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -6.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.850
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3396
   Biowin2 (Non-Linear Model)     :   0.0216
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1206  (months      )
   Biowin4 (Primary Survey Model) :   3.2145  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0962
   Biowin6 (MITI Non-Linear Model):   0.0097
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2083
 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):  0.00871 Pa (6.53E-005 mm Hg)
  Log Koa (Koawin est  ): 10.850
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000345 
       Octanol/air (Koa) model:  0.0174 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0123 
       Mackay model           :  0.0268 
       Octanol/air (Koa) model:  0.582 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.6853 E-12 cm3/molecule-sec
      Half-Life =     0.493 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.0196 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.289E+004
      Log Koc:  4.360 

 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 = 2.597 (BCF = 395.4)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  6.59E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.443E+005  hours   (6012 days)
    Half-Life from Model Lake : 1.574E+006  hours   (6.56E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              44.19  percent
    Total biodegradation:        0.43  percent
    Total sludge adsorption:    43.76  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       0.0271          11.8         1000       
   Water     8.54            1.44e+003    1000       
   Soil      86.4            2.88e+003    1000       
   Sediment  5.03            1.3e+004     0          
     Persistence Time: 2.8e+003 hr




                    

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