ChemSpider 2D Image | 2-{2-[(4-Chlorophenyl)sulfanyl]ethoxy}-N,N-dimethylethanamine | C12H18ClNOS

2-{2-[(4-Chlorophenyl)sulfanyl]ethoxy}-N,N-dimethylethanamine

  • Molecular FormulaC12H18ClNOS
  • Average mass259.795 Da
  • Monoisotopic mass259.079773 Da
  • ChemSpider ID1630348

More details:

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

2-{2-[(4-Chlorophenyl)sulfanyl]ethoxy}-N,N-dimethylethanamine [ACD/IUPAC Name]
2-{2-[(4-Chlorophényl)sulfanyl]éthoxy}-N,N-diméthyléthanamine [French] [ACD/IUPAC Name]
2-{2-[(4-Chlorphenyl)sulfanyl]ethoxy}-N,N-dimethylethanamin [German] [ACD/IUPAC Name]
Ethanamine, 2-[2-[(4-chlorophenyl)thio]ethoxy]-N,N-dimethyl- [ACD/Index Name]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 347.0±32.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.1±3.0 kJ/mol
Flash Point: 163.7±25.1 °C
Index of Refraction: 1.557
Molar Refractivity: 73.0±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.75
ACD/LogD (pH 5.5): 0.45
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 2.02
ACD/LogD (pH 7.4): 1.93
ACD/BCF (pH 7.4): 7.91
ACD/KOC (pH 7.4): 60.93
Polar Surface Area: 38 Å2
Polarizability: 28.9±0.5 10-24cm3
Surface Tension: 43.0±5.0 dyne/cm
Molar Volume: 226.6±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) =  2.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  330.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  94.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.97E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000376 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):  1134
       log Kow used: 2.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  598.48 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.19E-009  atm-m3/mole
   Group Method:   1.77E-010  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.403E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.66  (KowWin est)
  Log Kaw used:  -7.313  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.973
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.1112
   Biowin2 (Non-Linear Model)     :   0.0002
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1550  (months      )
   Biowin4 (Primary Survey Model) :   3.0098  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0934
   Biowin6 (MITI Non-Linear Model):   0.0198
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3352
 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):  0.0501 Pa (0.000376 mm Hg)
  Log Koa (Koawin est  ): 9.973
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.98E-005 
       Octanol/air (Koa) model:  0.00231 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00216 
       Mackay model           :  0.00476 
       Octanol/air (Koa) model:  0.156 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 142.1154 E-12 cm3/molecule-sec
      Half-Life =     0.075 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.903 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00346 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1178
      Log Koc:  3.071 

 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 = 1.349 (BCF = 22.34)
       log Kow used: 2.66 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-010 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 5.332E+006  hours   (2.222E+005 days)
    Half-Life from Model Lake : 5.816E+007  hours   (2.423E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               3.64  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.54  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       0.000956        1.81         1000       
   Water     13.1            1.44e+003    1000       
   Soil      86.8            2.88e+003    1000       
   Sediment  0.154           1.3e+004     0          
     Persistence Time: 2.46e+003 hr

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