Found 1 result

Search term: CJWGKVFZHIHJAH (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 4-{[(4-Chlorophenyl)sulfanyl]methyl}-2-methylaniline | C14H14ClNS

4-{[(4-Chlorophenyl)sulfanyl]methyl}-2-methylaniline

  • Molecular FormulaC14H14ClNS
  • Average mass263.786 Da
  • Monoisotopic mass263.053558 Da
  • ChemSpider ID227774

More details:

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

4-{[(4-Chlorophenyl)sulfanyl]methyl}-2-methylaniline [ACD/IUPAC Name]
4-{[(4-Chlorophényl)sulfanyl]méthyl}-2-méthylaniline [French] [ACD/IUPAC Name]
4-{[(4-Chlorphenyl)sulfanyl]methyl}-2-methylanilin [German] [ACD/IUPAC Name]
Benzenamine, 4-[[(4-chlorophenyl)thio]methyl]-2-methyl- [ACD/Index Name]

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

NCIOpen2_005587 [DBID]
NSC89484 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 416.6±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 205.8±28.7 °C
Index of Refraction: 1.652
Molar Refractivity: 77.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.00
ACD/LogD (pH 5.5): 4.53
ACD/BCF (pH 5.5): 1605.16
ACD/KOC (pH 5.5): 6753.27
ACD/LogD (pH 7.4): 4.55
ACD/BCF (pH 7.4): 1692.08
ACD/KOC (pH 7.4): 7118.94
Polar Surface Area: 51 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 54.3±5.0 dyne/cm
Molar Volume: 211.2±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  388.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.92  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 1.59E-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):  2.447
       log Kow used: 4.58 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.332 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Aromatic Amines

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.66E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.645E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.58  (KowWin est)
  Log Kaw used:  -6.825  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.405
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2605
   Biowin2 (Non-Linear Model)     :   0.0166
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1998  (months      )
   Biowin4 (Primary Survey Model) :   3.1249  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1809
   Biowin6 (MITI Non-Linear Model):   0.0040
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8911
 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):  0.00212 Pa (1.59E-005 mm Hg)
  Log Koa (Koawin est  ): 11.405
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00142 
       Octanol/air (Koa) model:  0.0624 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0486 
       Mackay model           :  0.102 
       Octanol/air (Koa) model:  0.833 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 171.8596 E-12 cm3/molecule-sec
      Half-Life =     0.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0752 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.509E+004
      Log Koc:  4.179 

 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 = 2.824 (BCF = 666.5)
       log Kow used: 4.58 (estimated)

 Volatilization from Water:
    Henry LC:  3.66E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.598E+005  hours   (1.083E+004 days)
    Half-Life from Model Lake : 2.834E+006  hours   (1.181E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              60.17  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.61  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       0.0116          1.49         1000       
   Water     8.72            1.44e+003    1000       
   Soil      80.9            2.88e+003    1000       
   Sediment  10.4            1.3e+004     0          
     Persistence Time: 2.59e+003 hr

Click to predict properties on the Chemicalize site


Advertisement