ChemSpider 2D Image | 2-Isothiocyanato-1,3-butadiene | C5H5NS

2-Isothiocyanato-1,3-butadiene

  • Molecular FormulaC5H5NS
  • Average mass111.165 Da
  • Monoisotopic mass111.014267 Da
  • ChemSpider ID10260140

More details:

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

1,3-Butadiene, 2-isothiocyanato- [ACD/Index Name]
2-Isothiocyanato-1,3-butadien [German] [ACD/IUPAC Name]
2-Isothiocyanato-1,3-butadiene [ACD/IUPAC Name]
2-Isothiocyanato-1,3-butadiène [French] [ACD/IUPAC Name]
2-Isothiocyanatobuta-1,3-diene
137768-82-2 [RN]
AGN-PC-003I21
AKOS002668292
MFCD07440309

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

    Density: 0.9±0.1 g/cm3
    Boiling Point: 177.3±13.0 °C at 760 mmHg
    Vapour Pressure: 1.4±0.3 mmHg at 25°C
    Enthalpy of Vaporization: 39.7±3.0 kJ/mol
    Flash Point: 54.0±27.6 °C
    Index of Refraction: 1.485
    Molar Refractivity: 35.6±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.61
    ACD/LogD (pH 5.5): 2.87
    ACD/BCF (pH 5.5): 89.36
    ACD/KOC (pH 5.5): 867.45
    ACD/LogD (pH 7.4): 2.87
    ACD/BCF (pH 7.4): 89.36
    ACD/KOC (pH 7.4): 867.45
    Polar Surface Area: 44 Å2
    Polarizability: 14.1±0.5 10-24cm3
    Surface Tension: 26.2±7.0 dyne/cm
    Molar Volume: 124.2±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  150.42  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -37.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  706.9
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  952.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.87E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.131E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -0.551  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.111
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6946
   Biowin2 (Non-Linear Model)     :   0.8069
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9535  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6874  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4124
   Biowin6 (MITI Non-Linear Model):   0.3680
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4685
 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):  480 Pa (3.6 mm Hg)
  Log Koa (Koawin est  ): 3.111
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-009 
       Octanol/air (Koa) model:  3.17E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-007 
       Mackay model           :  5E-007 
       Octanol/air (Koa) model:  2.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  63.0000 E-12 cm3/molecule-sec
      Half-Life =     0.170 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.037 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.810000 E-17 cm3/molecule-sec
      Half-Life =     1.415 Days (at 7E11 mol/cm3)
      Half-Life =     33.956 Hrs
   Fraction sorbed to airborne particulates (phi): 3.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  19.16
      Log Koc:  1.282 

 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 = 1.269 (BCF = 18.56)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  0.00687 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.166  hours
    Half-Life from Model Lake :      101.1  hours   (4.213 days)

 Removal In Wastewater Treatment:
    Total removal:              73.32  percent
    Total biodegradation:        0.04  percent
    Total sludge adsorption:     1.66  percent
    Total to Air:               71.61  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.58            3.64         1000       
   Water     58.2            360          1000       
   Soil      37.8            720          1000       
   Sediment  0.447           3.24e+003    0          
     Persistence Time: 108 hr

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