Found 10 results

Search term: MF = 'C_{15}H_{14}Cl_{2}S_{2}'
ChemSpider 2D Image | 1,1'-[Methylenebis(sulfanediylmethylene)]bis(4-chlorobenzene) | C15H14Cl2S2

1,1'-[Methylenebis(sulfanediylmethylene)]bis(4-chlorobenzene)

  • Molecular FormulaC15H14Cl2S2
  • Average mass329.308 Da
  • Monoisotopic mass327.991394 Da
  • ChemSpider ID194805

More details:

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

1,1'-[Methylenbis(sulfandiylmethylen)]bis(4-chlorbenzol) [German] [ACD/IUPAC Name]
1,1'-[Methylenebis(sulfanediylmethylene)]bis(4-chlorobenzene) [ACD/IUPAC Name]
1,1'-[Méthylènebis(sulfanediylméthylène)]bis(4-chlorobenzène) [French] [ACD/IUPAC Name]
Benzene, 1,1'-[methylenebis(thiomethylene)]bis[4-chloro- [ACD/Index Name]
1,1'-[methanediylbis(sulfanediylmethanediyl)]bis(4-chlorobenzene)
5424-92-0 [RN]
6281-87-4 [RN]
Bis((4-chlorobenzyl)thio)methane

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

NSC12546 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 438.6±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.9±3.0 kJ/mol
Flash Point: 201.7±23.1 °C
Index of Refraction: 1.641
Molar Refractivity: 90.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 6.22
ACD/LogD (pH 5.5): 5.92
ACD/BCF (pH 5.5): 18679.85
ACD/KOC (pH 5.5): 39722.42
ACD/LogD (pH 7.4): 5.92
ACD/BCF (pH 7.4): 18679.85
ACD/KOC (pH 7.4): 39722.42
Polar Surface Area: 51 Å2
Polarizability: 36.0±0.5 10-24cm3
Surface Tension: 50.2±3.0 dyne/cm
Molar Volume: 251.3±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) =  6.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  409.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  147.64  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.79E-007  (Modified Grain method)
    Subcooled liquid VP: 4.92E-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):  0.02304
       log Kow used: 6.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.013643 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.00E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.247E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.50  (KowWin est)
  Log Kaw used:  -5.911  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.411
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2259
   Biowin2 (Non-Linear Model)     :   0.0033
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0583  (months      )
   Biowin4 (Primary Survey Model) :   3.0420  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2514
   Biowin6 (MITI Non-Linear Model):   0.0019
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7206
 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):  0.000656 Pa (4.92E-006 mm Hg)
  Log Koa (Koawin est  ): 12.411
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00457 
       Octanol/air (Koa) model:  0.632 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.142 
       Mackay model           :  0.268 
       Octanol/air (Koa) model:  0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  78.1371 E-12 cm3/molecule-sec
      Half-Life =     0.137 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.643 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.205 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.428E+005
      Log Koc:  5.535 

 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 = 4.308 (BCF = 2.03e+004)
       log Kow used: 6.50 (estimated)

 Volatilization from Water:
    Henry LC:  3E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.542E+004  hours   (1476 days)
    Half-Life from Model Lake : 3.865E+005  hours   (1.61E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              93.43  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    92.66  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       0.0239          3.29         1000       
   Water     1.85            1.44e+003    1000       
   Soil      36.2            2.88e+003    1000       
   Sediment  61.9            1.3e+004     0          
     Persistence Time: 4.7e+003 hr

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