ChemSpider 2D Image | 1,2-Phenylenebis(methylene) bis(selenocyanate) | C10H8N2Se2

1,2-Phenylenebis(methylene) bis(selenocyanate)

  • Molecular FormulaC10H8N2Se2
  • Average mass314.104 Da
  • Monoisotopic mass315.901794 Da
  • ChemSpider ID8556334

More details:

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

1,2-Phenylendimethylenbis(selenocyanat) [German] [ACD/IUPAC Name]
1,2-Phenylenebis(methylene) bis(selenocyanate) [ACD/IUPAC Name]
Disélénocyanate de 1,2-phénylènediméthylène [French] [ACD/IUPAC Name]
Selenocyanic acid, 1,2-phenylenebis(methylene) ester [ACD/Index Name]
[({2-[(cyanoselanyl)methyl]phenyl}methyl)selanyl]carbonitrile
122835-38-5 [RN]

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

Density:
Boiling Point: 422.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.4±31.5 °C
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.42
ACD/LogD (pH 5.5): 2.44
ACD/BCF (pH 5.5): 42.36
ACD/KOC (pH 5.5): 508.40
ACD/LogD (pH 7.4): 2.44
ACD/BCF (pH 7.4): 42.36
ACD/KOC (pH 7.4): 508.40
Polar Surface Area: 48 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  1.68

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  414.24  (Adapted Stein & Brown method)
    Melting Pt (deg C):  160.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.53E-007  (Modified Grain method)
    Subcooled liquid VP: 3.74E-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):  376.5
       log Kow used: 1.68 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  177.38 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.78E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.680E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.68  (KowWin est)
  Log Kaw used:  -6.811  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.491
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5980
   Biowin2 (Non-Linear Model)     :   0.1897
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5050  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.3009
   Biowin6 (MITI Non-Linear Model):   0.0018
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4397
 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):  0.000499 Pa (3.74E-006 mm Hg)
  Log Koa (Koawin est  ): 8.491
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00602 
       Octanol/air (Koa) model:  7.6E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.179 
       Mackay model           :  0.325 
       Octanol/air (Koa) model:  0.00605 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 150.4732 E-12 cm3/molecule-sec
      Half-Life =     0.071 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.853 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.252 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3628
      Log Koc:  3.560 

 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 = 0.590 (BCF = 3.89)
       log Kow used: 1.68 (estimated)

 Volatilization from Water:
    Henry LC:  3.78E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.745E+005  hours   (1.144E+004 days)
    Half-Life from Model Lake : 2.995E+006  hours   (1.248E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               2.04  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.94  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       0.0349          1.71         1000       
   Water     31.8            900          1000       
   Soil      68.1            1.8e+003     1000       
   Sediment  0.0902          8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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