ChemSpider 2D Image | (E,E)-1,1'-[Sulfanediylbis(2,1-ethanediyloxy-4,1-phenylene)]bis(phenyldiazene) | C28H26N4O2S

(E,E)-1,1'-[Sulfanediylbis(2,1-ethanediyloxy-4,1-phenylene)]bis(phenyldiazene)

  • Molecular FormulaC28H26N4O2S
  • Average mass482.597 Da
  • Monoisotopic mass482.177643 Da
  • ChemSpider ID103750

  • Double-bond stereo - Double-bond stereo

More details:

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

(E,E)-1,1'-[Sulfandiylbis(2,1-ethandiyloxy-4,1-phenylen)]bis(phenyldiazen) [German] [ACD/IUPAC Name]
(E,E)-1,1'-[Sulfanediylbis(2,1-ethanediyloxy-4,1-phenylene)]bis(phenyldiazene) [ACD/IUPAC Name]
(E,E)-1,1'-[Sulfanediylbis(2,1-éthanediyloxy-4,1-phénylène)]bis(phényldiazène) [French] [ACD/IUPAC Name]
Diazene, 1,1'-[thiobis(2,1-ethanediyloxy-4,1-phenylene)]bis[2-phenyl-, (E,E)- [ACD/Index Name]
(e,e)-1,1'-[sulfanediylbis(ethane-2,1-diyloxybenzene-4,1-diyl)]bis(phenyldiazene)
63979-96-4 [RN]
65251-20-9 [RN]
Bis(β-(p-phenylazophenoxy)ethyl) sulfide
PHENYL({4-[2-({2-[4-(2-PHENYLDIAZEN-1-YL)PHENOXY]ETHYL}SULFANYL)ETHOXY]PHENYL})DIAZENE
Sulfide, bis(2-(p-phenylazophenoxy)ethyl)

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

Density: 1.2±0.1 g/cm3
Boiling Point: 667.0±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 357.2±30.1 °C
Index of Refraction: 1.612
Molar Refractivity: 144.2±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 7.59
ACD/LogD (pH 5.5): 7.13
ACD/BCF (pH 5.5): 154213.13
ACD/KOC (pH 5.5): 179984.14
ACD/LogD (pH 7.4): 7.13
ACD/BCF (pH 7.4): 154213.13
ACD/KOC (pH 7.4): 179984.14
Polar Surface Area: 93 Å2
Polarizability: 57.2±0.5 10-24cm3
Surface Tension: 46.4±7.0 dyne/cm
Molar Volume: 415.1±7.0 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) =  8.62

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  602.75  (Adapted Stein & Brown method)
    Melting Pt (deg C):  258.98  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.73E-013  (Modified Grain method)
    Subcooled liquid VP: 6.25E-011 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):  1.488e-005
       log Kow used: 8.62 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.8447e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.93E-013  atm-m3/mole
   Group Method:   3.30E-012  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.383E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  8.62  (KowWin est)
  Log Kaw used:  -11.103  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  19.723
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5541
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4597  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.2099  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0793
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0147
 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):  8.33E-009 Pa (6.25E-011 mm Hg)
  Log Koa (Koawin est  ): 19.723
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  360 
       Octanol/air (Koa) model:  1.3E+007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  85.3005 E-12 cm3/molecule-sec
      Half-Life =     0.125 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.505 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.208E+006
      Log Koc:  6.506 

 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 = 1.000 (BCF = 10)
       log Kow used: 8.62 (estimated)

 Volatilization from Water:
    Henry LC:  3.3E-012 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River: 3.898E+008  hours   (1.624E+007 days)
    Half-Life from Model Lake : 4.252E+009  hours   (1.772E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              94.03  percent
    Total biodegradation:        0.78  percent
    Total sludge adsorption:    93.25  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       0.0097          3.01         1000       
   Water     0.711           4.32e+003    1000       
   Soil      42.6            8.64e+003    1000       
   Sediment  56.6            3.89e+004    0          
     Persistence Time: 1.15e+004 hr

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