ChemSpider 2D Image | 1-Isothiocyanato-2-butyne | C5H5NS

1-Isothiocyanato-2-butyne

  • Molecular FormulaC5H5NS
  • Average mass111.165 Da
  • Monoisotopic mass111.014267 Da
  • ChemSpider ID8758137

More details:

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

1-Isothiocyanato-2-butin [German] [ACD/IUPAC Name]
1-Isothiocyanato-2-butyne [ACD/IUPAC Name]
1-Isothiocyanato-2-butyne [French] [ACD/IUPAC Name]
1-Isothiocyanatobut-2-yne
2-Butyne, 1-isothiocyanato- [ACD/Index Name]
342883-30-1 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 185.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.9±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.5±3.0 kJ/mol
Flash Point: 60.0±30.4 °C
Index of Refraction: 1.484
Molar Refractivity: 35.8±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 1.78
ACD/LogD (pH 5.5): 2.11
ACD/BCF (pH 5.5): 23.63
ACD/KOC (pH 5.5): 334.73
ACD/LogD (pH 7.4): 2.11
ACD/BCF (pH 7.4): 23.63
ACD/KOC (pH 7.4): 334.73
Polar Surface Area: 44 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 28.3±7.0 dyne/cm
Molar Volume: 125.1±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) =  2.06

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  175.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  9.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.22  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1885
       log Kow used: 2.06 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1744.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.54E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.466E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.06  (KowWin est)
  Log Kaw used:  -1.731  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.791
      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)    :   0.4313
   Biowin6 (MITI Non-Linear Model):   0.4416
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7825
 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):  148 Pa (1.11 mm Hg)
  Log Koa (Koawin est  ): 3.791
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.03E-008 
       Octanol/air (Koa) model:  1.52E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.32E-007 
       Mackay model           :  1.62E-006 
       Octanol/air (Koa) model:  1.21E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  28.0700 E-12 cm3/molecule-sec
      Half-Life =     0.381 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.573 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.003000 E-17 cm3/molecule-sec
      Half-Life =   382.000 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 1.18E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.81
      Log Koc:  1.339 

 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 = 0.885 (BCF = 7.665)
       log Kow used: 2.06 (estimated)

 Volatilization from Water:
    Henry LC:  0.000454 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.436  hours
    Half-Life from Model Lake :        115  hours   (4.791 days)

 Removal In Wastewater Treatment:
    Total removal:              18.74  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     1.92  percent
    Total to Air:               16.73  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.36            9.13         1000       
   Water     35.5            360          1000       
   Soil      61              720          1000       
   Sediment  0.134           3.24e+003    0          
     Persistence Time: 222 hr

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