ChemSpider 2D Image | MFCD00019768 | C10H8N2S2

MFCD00019768

  • Molecular FormulaC10H8N2S2
  • Average mass220.314 Da
  • Monoisotopic mass220.012894 Da
  • ChemSpider ID3659422

More details:

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

1,4-Phenylendimethylenbis(thiocyanat) [German] [ACD/IUPAC Name]
1,4-Phenylenebis(methylene) bis(thiocyanate) [ACD/IUPAC Name]
1014-99-9 [RN]
62855-80-5 [RN]
Bis(thiocyanate) de 1,4-phénylènediméthylène [French] [ACD/IUPAC Name]
MFCD00019768
p-Xylylene Dithiocyanate
p-Xylylenedithiocyanate
Thiocyanic acid, 1,4-phenylenebis(methylene) ester [ACD/Index Name]
({4-[(CYANOSULFANYL)METHYL]PHENYL}METHYL)SULFANYLCARBONITRILE
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 396.9±22.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.7±3.0 kJ/mol
Flash Point: 193.8±22.3 °C
Index of Refraction: 1.640
Molar Refractivity: 61.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.76
ACD/LogD (pH 5.5): 2.16
ACD/BCF (pH 5.5): 25.82
ACD/KOC (pH 5.5): 356.64
ACD/LogD (pH 7.4): 2.16
ACD/BCF (pH 7.4): 25.82
ACD/KOC (pH 7.4): 356.64
Polar Surface Area: 98 Å2
Polarizability: 24.3±0.5 10-24cm3
Surface Tension: 63.0±3.0 dyne/cm
Molar Volume: 169.8±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) =  2.87

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  392.54  (Adapted Stein & Brown method)
    Melting Pt (deg C):  132.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.05E-006  (Modified Grain method)
    Subcooled liquid VP: 1.26E-005 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):  120.4
       log Kow used: 2.87 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  53.126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.32E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.528E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.87  (KowWin est)
  Log Kaw used:  -7.023  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.893
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6427
   Biowin2 (Non-Linear Model)     :   0.4701
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7123  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5299  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0218
   Biowin6 (MITI Non-Linear Model):   0.0265
 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):  0.00168 Pa (1.26E-005 mm Hg)
  Log Koa (Koawin est  ): 9.893
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00179 
       Octanol/air (Koa) model:  0.00192 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0606 
       Mackay model           :  0.125 
       Octanol/air (Koa) model:  0.133 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  20.4732 E-12 cm3/molecule-sec
      Half-Life =     0.522 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.269 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0928 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3554
      Log Koc:  3.551 

 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 = 1.513 (BCF = 32.59)
       log Kow used: 2.87 (estimated)

 Volatilization from Water:
    Henry LC:  2.32E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.746E+005  hours   (1.561E+004 days)
    Half-Life from Model Lake : 4.086E+006  hours   (1.703E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               4.73  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     4.61  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       0.0186          12.5         1000       
   Water     13.7            900          1000       
   Soil      86.1            1.8e+003     1000       
   Sediment  0.234           8.1e+003     0          
     Persistence Time: 1.71e+003 hr

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