ChemSpider 2D Image | 2-(4-Methoxyphenyl)-1,3-dithiolane | C10H12OS2

2-(4-Methoxyphenyl)-1,3-dithiolane

  • Molecular FormulaC10H12OS2
  • Average mass212.332 Da
  • Monoisotopic mass212.032959 Da
  • ChemSpider ID21686

More details:

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

1,3-Dithiolane, 2-(4-methoxyphenyl)- [ACD/Index Name]
2-(4-Methoxyphenyl)-1,3-dithiolan [German] [ACD/IUPAC Name]
2-(4-Methoxyphenyl)-1,3-dithiolane [ACD/IUPAC Name]
2-(4-Méthoxyphényl)-1,3-dithiolane [French] [ACD/IUPAC Name]
4-(1,3-Dithiolan-2-yl)phenyl methyl ether
6712-20-5 [RN]
1,3-Dithiolane, 2-(p-methoxyphenyl)-
2-(4'-Methoxyphenyl)-1,3-dithiolane
2-(p-Methoxyphenyl)-1,3-dithiolane
4-methoxyphenyl-1,3-dithiolane

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

BRN 0008563 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 348.2±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 164.4±27.9 °C
Index of Refraction: 1.614
Molar Refractivity: 61.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.33
ACD/KOC (pH 5.5): 1111.42
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 126.33
ACD/KOC (pH 7.4): 1111.42
Polar Surface Area: 60 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 47.3±3.0 dyne/cm
Molar Volume: 175.9±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) =  3.40

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  309.58  (Adapted Stein & Brown method)
    Melting Pt (deg C):  89.40  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000281  (Modified Grain method)
    Subcooled liquid VP: 0.00117 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):  47.03
       log Kow used: 3.40 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.736 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.77E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.669E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.40  (KowWin est)
  Log Kaw used:  -6.140  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.540
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7784
   Biowin2 (Non-Linear Model)     :   0.9040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6718  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6185  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3387
   Biowin6 (MITI Non-Linear Model):   0.2600
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3459
 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):  0.156 Pa (0.00117 mm Hg)
  Log Koa (Koawin est  ): 9.540
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.92E-005 
       Octanol/air (Koa) model:  0.000851 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000694 
       Mackay model           :  0.00154 
       Octanol/air (Koa) model:  0.0638 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 117.1157 E-12 cm3/molecule-sec
      Half-Life =     0.091 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.096 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.00112 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2412
      Log Koc:  3.382 

 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 = 1.919 (BCF = 83.01)
       log Kow used: 3.40 (estimated)

 Volatilization from Water:
    Henry LC:  1.77E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  4.82E+004  hours   (2008 days)
    Half-Life from Model Lake :  5.26E+005  hours   (2.191E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              10.95  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.78  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       0.0556          2.19         1000       
   Water     15.5            900          1000       
   Soil      83.5            1.8e+003     1000       
   Sediment  0.889           8.1e+003     0          
     Persistence Time: 1.28e+003 hr

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