ChemSpider 2D Image | N-(3-Chlorobenzyl)-3-(methylsulfanyl)aniline | C14H14ClNS

N-(3-Chlorobenzyl)-3-(methylsulfanyl)aniline

  • Molecular FormulaC14H14ClNS
  • Average mass263.786 Da
  • Monoisotopic mass263.053558 Da
  • ChemSpider ID3899161

More details:

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

Benzenemethanamine, 3-chloro-N-[3-(methylthio)phenyl]- [ACD/Index Name]
N-(3-Chlorbenzyl)-3-(methylsulfanyl)anilin [German] [ACD/IUPAC Name]
N-(3-Chlorobenzyl)-3-(methylsulfanyl)aniline [ACD/IUPAC Name]
N-(3-Chlorobenzyl)-3-(méthylsulfanyl)aniline [French] [ACD/IUPAC Name]
1019611-49-4 [RN]
MFCD06408373
N-[(3-chlorophenyl)methyl]-3-(methylsulfanyl)aniline

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

Density: 1.2±0.1 g/cm3
Boiling Point: 400.9±30.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 65.2±3.0 kJ/mol
Flash Point: 196.3±24.6 °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: 4.24
ACD/LogD (pH 5.5): 4.27
ACD/BCF (pH 5.5): 1039.83
ACD/KOC (pH 5.5): 5021.30
ACD/LogD (pH 7.4): 4.27
ACD/BCF (pH 7.4): 1042.56
ACD/KOC (pH 7.4): 5034.44
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) =  4.28

 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):  4.414
       log Kow used: 4.28 (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 :   7.29E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.136E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.28  (KowWin est)
  Log Kaw used:  -6.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.806
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2058
   Biowin2 (Non-Linear Model)     :   0.0094
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2747  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.1934  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2137
   Biowin6 (MITI Non-Linear Model):   0.0034
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.6944
 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  ): 10.806
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000446 
       Octanol/air (Koa) model:  0.0157 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0158 
       Mackay model           :  0.0344 
       Octanol/air (Koa) model:  0.557 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 209.7470 E-12 cm3/molecule-sec
      Half-Life =     0.051 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.612 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    :  1.325E+004
      Log Koc:  4.122 

 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 = 2.593 (BCF = 391.6)
       log Kow used: 4.28 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.304E+005  hours   (5435 days)
    Half-Life from Model Lake : 1.423E+006  hours   (5.93E+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       0.0257          1.22         1000       
   Water     13.4            900          1000       
   Soil      80.5            1.8e+003     1000       
   Sediment  6.07            8.1e+003     0          
     Persistence Time: 1.43e+003 hr

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