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ChemSpider 2D Image | N-{[(4-Chlorophenyl)sulfanyl]methyl}-4-methylaniline | C14H14ClNS

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

  • Molecular FormulaC14H14ClNS
  • Average mass263.786 Da
  • Monoisotopic mass263.053558 Da
  • ChemSpider ID214978

More details:






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

Benzenamine, N-[[(4-chlorophenyl)thio]methyl]-4-methyl- [ACD/Index Name]
N-{[(4-Chlorophenyl)sulfanyl]methyl}-4-methylaniline [ACD/IUPAC Name]
N-{[(4-Chlorophényl)sulfanyl]méthyl}-4-méthylaniline [French] [ACD/IUPAC Name]
N-{[(4-Chlorphenyl)sulfanyl]methyl}-4-methylanilin [German] [ACD/IUPAC Name]
6632-00-4 [RN]
N-(((4-Chlorophenyl)thio)methyl)-4-methylaniline

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

NCIOpen2_002372 [DBID]
NSC57958 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 407.7±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.4±25.9 °C
Index of Refraction: 1.635
Molar Refractivity: 77.2±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 4.99
ACD/LogD (pH 5.5): 4.78
ACD/BCF (pH 5.5): 2516.35
ACD/KOC (pH 5.5): 9442.09
ACD/LogD (pH 7.4): 4.78
ACD/BCF (pH 7.4): 2532.50
ACD/KOC (pH 7.4): 9502.69
Polar Surface Area: 37 Å2
Polarizability: 30.6±0.5 10-24cm3
Surface Tension: 50.1±5.0 dyne/cm
Molar Volume: 215.6±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) =  4.58

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  367.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  123.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.26E-006  (Modified Grain method)
    Subcooled liquid VP: 5.05E-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) =  2.1311 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.41E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.461E-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:  -3.856  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.436
      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)    :  -0.0675
   Biowin6 (MITI Non-Linear Model):   0.0079
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9532
 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):  0.00673 Pa (5.05E-005 mm Hg)
  Log Koa (Koawin est  ): 8.436
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000446 
       Octanol/air (Koa) model:  6.7E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  0.00533 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 123.8512 E-12 cm3/molecule-sec
      Half-Life =     0.086 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.036 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0251 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.265E+004
      Log Koc:  4.102 

 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:  3.41E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      280.5  hours   (11.69 days)
    Half-Life from Model Lake :       3196  hours   (133.2 days)

 Removal In Wastewater Treatment:
    Total removal:              60.21  percent
    Total biodegradation:        0.55  percent
    Total sludge adsorption:    59.58  percent
    Total to Air:                0.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0534          2.07         1000       
   Water     11.3            1.44e+003    1000       
   Soil      75.1            2.88e+003    1000       
   Sediment  13.5            1.3e+004     0          
     Persistence Time: 1.84e+003 hr




                    

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