ChemSpider 2D Image | 1-(2-{2-[(4-Chlorophenyl)sulfanyl]ethoxy}ethoxy)-3-ethoxybenzene | C18H21ClO3S

1-(2-{2-[(4-Chlorophenyl)sulfanyl]ethoxy}ethoxy)-3-ethoxybenzene

  • Molecular FormulaC18H21ClO3S
  • Average mass352.875 Da
  • Monoisotopic mass352.089996 Da
  • ChemSpider ID2963705

More details:

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

1-(2-{2-[(4-Chlorophenyl)sulfanyl]ethoxy}ethoxy)-3-ethoxybenzene [ACD/IUPAC Name]
1-(2-{2-[(4-Chlorophényl)sulfanyl]éthoxy}éthoxy)-3-éthoxybenzène [French] [ACD/IUPAC Name]
1-(2-{2-[(4-Chlorphenyl)sulfanyl]ethoxy}ethoxy)-3-ethoxybenzol [German] [ACD/IUPAC Name]
Benzene, 1-[2-[2-[(4-chlorophenyl)thio]ethoxy]ethoxy]-3-ethoxy- [ACD/Index Name]
1-(2-{2-[(4-chlorophenyl)thio]ethoxy}ethoxy)-3-ethoxybenzene

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

Density: 1.2±0.1 g/cm3
Boiling Point: 483.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 72.0±3.0 kJ/mol
Flash Point: 246.4±28.7 °C
Index of Refraction: 1.582
Molar Refractivity: 97.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 1
ACD/LogP: 5.64
ACD/LogD (pH 5.5): 5.38
ACD/BCF (pH 5.5): 7248.38
ACD/KOC (pH 5.5): 20172.11
ACD/LogD (pH 7.4): 5.38
ACD/BCF (pH 7.4): 7248.38
ACD/KOC (pH 7.4): 20172.11
Polar Surface Area: 53 Å2
Polarizability: 38.6±0.5 10-24cm3
Surface Tension: 47.9±5.0 dyne/cm
Molar Volume: 291.4±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) =  5.27

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  428.38  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.04E-008  (Modified Grain method)
    Subcooled liquid VP: 1.68E-006 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):  0.1886
       log Kow used: 5.27 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.050414 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.16E-010  atm-m3/mole
   Group Method:   7.39E-009  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.733E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.27  (KowWin est)
  Log Kaw used:  -7.477  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.747
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.3136
   Biowin2 (Non-Linear Model)     :   0.0497
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0878  (months      )
   Biowin4 (Primary Survey Model) :   3.3178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3737
   Biowin6 (MITI Non-Linear Model):   0.0985
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1805
 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):  0.000224 Pa (1.68E-006 mm Hg)
  Log Koa (Koawin est  ): 12.747
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0134 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.326 
       Mackay model           :  0.517 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 252.6950 E-12 cm3/molecule-sec
      Half-Life =     0.042 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.508 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.422 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.17E+004
      Log Koc:  4.068 

 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 = 3.357 (BCF = 2273)
       log Kow used: 5.27 (estimated)

 Volatilization from Water:
    Henry LC:  7.39E-009 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 1.488E+005  hours   (6201 days)
    Half-Life from Model Lake : 1.624E+006  hours   (6.766E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              84.60  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.87  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       0.0128          1.02         1000       
   Water     6.37            1.44e+003    1000       
   Soil      59.1            2.88e+003    1000       
   Sediment  34.5            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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