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ChemSpider 2D Image | 2-(ethylthio)aniline | C8H11NS

2-(ethylthio)aniline

  • Molecular FormulaC8H11NS
  • Average mass153.245 Da
  • Monoisotopic mass153.061218 Da
  • ChemSpider ID8324517

More details:

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

13920-91-7 [RN]
2-(Ethylsulfanyl)anilin [German] [ACD/IUPAC Name]
2-(Ethylsulfanyl)aniline [ACD/IUPAC Name]
2-(Éthylsulfanyl)aniline [French] [ACD/IUPAC Name]
2-(ethylthio)aniline
Benzenamine, 2-(ethylthio)- [ACD/Index Name]
2-ethylsulfanylaniline
MFCD08691983 [MDL number]
QA-0283

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

Density: 1.1±0.1 g/cm3
Boiling Point: 251.5±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.9±3.0 kJ/mol
Flash Point: 105.9±19.8 °C
Index of Refraction: 1.595
Molar Refractivity: 47.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.73
ACD/LogD (pH 5.5): 1.90
ACD/BCF (pH 5.5): 16.25
ACD/KOC (pH 5.5): 255.94
ACD/LogD (pH 7.4): 1.90
ACD/BCF (pH 7.4): 16.30
ACD/KOC (pH 7.4): 256.58
Polar Surface Area: 51 Å2
Polarizability: 18.9±0.5 10-24cm3
Surface Tension: 45.4±5.0 dyne/cm
Molar Volume: 140.3±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  273.65  (Adapted Stein & Brown method)
    Melting Pt (deg C):  54.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00415  (Modified Grain method)
    Subcooled liquid VP: 0.00782 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):  1034
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1009 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.37E-008  atm-m3/mole
   Group Method:   1.09E-007  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  8.093E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -5.521  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.691
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4408
   Biowin2 (Non-Linear Model)     :   0.2546
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7256  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5183  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1812
   Biowin6 (MITI Non-Linear Model):   0.1002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1230
 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):  1.04 Pa (0.00782 mm Hg)
  Log Koa (Koawin est  ): 7.691
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.88E-006 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000104 
       Mackay model           :  0.00023 
       Octanol/air (Koa) model:  0.000963 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  73.5644 E-12 cm3/molecule-sec
      Half-Life =     0.145 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.745 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000167 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  263.9
      Log Koc:  2.421 

 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 = 0.969 (BCF = 9.317)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  1.09E-007 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:       6651  hours   (277.1 days)
    Half-Life from Model Lake : 7.265E+004  hours   (3027 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.163           3.49         1000       
   Water     26.7            900          1000       
   Soil      73              1.8e+003     1000       
   Sediment  0.128           8.1e+003     0          
     Persistence Time: 915 hr

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