ChemSpider 2D Image | 4-(Diethylamino)benzenethiol | C10H15NS

4-(Diethylamino)benzenethiol

  • Molecular FormulaC10H15NS
  • Average mass181.298 Da
  • Monoisotopic mass181.092514 Da
  • ChemSpider ID2039000

More details:

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

4-(Diethylamino)benzenethiol [ACD/IUPAC Name]
4-(Diéthylamino)benzènethiol [French] [ACD/IUPAC Name]
4-(Diethylamino)benzolthiol [German] [ACD/IUPAC Name]
Benzenethiol, 4-(diethylamino)- [ACD/Index Name]
4-(diethylamino)benzene-1-thiol
4-(Diethylamino)thiophenol
4946-24-1 [RN]
MFCD06201796

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 286.6±23.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.6 mmHg at 25°C
    Enthalpy of Vaporization: 52.6±3.0 kJ/mol
    Flash Point: 127.1±22.6 °C
    Index of Refraction: 1.585
    Molar Refractivity: 58.0±0.3 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.69
    ACD/LogD (pH 5.5): 0.70
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 5.07
    ACD/LogD (pH 7.4): 0.71
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 5.17
    Polar Surface Area: 42 Å2
    Polarizability: 23.0±0.5 10-24cm3
    Surface Tension: 40.8±3.0 dyne/cm
    Molar Volume: 173.0±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  269.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  40.35  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00716  (Modified Grain method)
    Subcooled liquid VP: 0.00985 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):  28.23
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  83.652 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.46E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.050E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -3.224  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.074
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4560
   Biowin2 (Non-Linear Model)     :   0.1432
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5437  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.2982  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2205
   Biowin6 (MITI Non-Linear Model):   0.1025
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7277
 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):  1.31 Pa (0.00985 mm Hg)
  Log Koa (Koawin est  ): 7.074
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.28E-006 
       Octanol/air (Koa) model:  2.91E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.25E-005 
       Mackay model           :  0.000183 
       Octanol/air (Koa) model:  0.000233 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  96.7748 E-12 cm3/molecule-sec
      Half-Life =     0.111 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.326 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000133 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  466.1
      Log Koc:  2.668 

 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 = 2.261 (BCF = 182.3)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  1.46E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      55.37  hours   (2.307 days)
    Half-Life from Model Lake :      716.9  hours   (29.87 days)

 Removal In Wastewater Treatment:
    Total removal:              24.25  percent
    Total biodegradation:        0.27  percent
    Total sludge adsorption:    23.37  percent
    Total to Air:                0.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.125           2.65         1000       
   Water     16.5            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  2.74            8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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