ChemSpider 2D Image | 5-Isothiocyanatobicyclo[2.2.1]hept-2-ene | C8H9NS

5-Isothiocyanatobicyclo[2.2.1]hept-2-ene

  • Molecular FormulaC8H9NS
  • Average mass151.229 Da
  • Monoisotopic mass151.045563 Da
  • ChemSpider ID2058051

More details:

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

5-Isothiocyanatobicyclo[2.2.1]hept-2-en [German] [ACD/IUPAC Name]
5-Isothiocyanatobicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
5-Isothiocyanatobicyclo[2.2.1]hept-2-ène [French] [ACD/IUPAC Name]
Bicyclo[2.2.1]hept-2-ene, 5-isothiocyanato- [ACD/Index Name]
(1R,4R)-5-Isothiocyanatobicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
(1R,4R,5S)-5-Isothiocyanatobicyclo[2.2.1]hept-2-ene [ACD/IUPAC Name]
5-Isothiocyanato-bicyclo[2.2.1]hept-2-ene
92819-45-9 [RN]
bicyclo[2.2.1]hept-5-en-2-yl isothiocyanate
Bicyclo[2.2.1]hept-5-en-2-yl-isothiocyanate
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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: 250.1±20.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 46.8±3.0 kJ/mol
    Flash Point: 104.9±29.6 °C
    Index of Refraction: 1.686
    Molar Refractivity: 44.7±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.54
    ACD/LogD (pH 5.5): 2.85
    ACD/BCF (pH 5.5): 86.96
    ACD/KOC (pH 5.5): 850.67
    ACD/LogD (pH 7.4): 2.85
    ACD/BCF (pH 7.4): 86.96
    ACD/KOC (pH 7.4): 850.67
    Polar Surface Area: 44 Å2
    Polarizability: 17.7±0.5 10-24cm3
    Surface Tension: 43.8±7.0 dyne/cm
    Molar Volume: 117.5±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) =  3.24

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  225.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  24.44  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0976  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  127.1
       log Kow used: 3.24 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  66.54 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.91E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.528E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.24  (KowWin est)
  Log Kaw used:  -0.925  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.165
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6756
   Biowin2 (Non-Linear Model)     :   0.7029
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8650  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6296  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3514
   Biowin6 (MITI Non-Linear Model):   0.1547
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5674
 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):  12.2 Pa (0.0915 mm Hg)
  Log Koa (Koawin est  ): 4.165
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.46E-007 
       Octanol/air (Koa) model:  3.59E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.88E-006 
       Mackay model           :  1.97E-005 
       Octanol/air (Koa) model:  2.87E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  62.1659 E-12 cm3/molecule-sec
      Half-Life =     0.172 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.065 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    20.000000 E-17 cm3/molecule-sec
      Half-Life =     0.057 Days (at 7E11 mol/cm3)
      Half-Life =      1.375 Hrs
   Fraction sorbed to airborne particulates (phi): 1.43E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  134.2
      Log Koc:  2.128 

 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 = 1.798 (BCF = 62.8)
       log Kow used: 3.24 (estimated)

 Volatilization from Water:
    Henry LC:  0.00291 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.502  hours
    Half-Life from Model Lake :      119.5  hours   (4.979 days)

 Removal In Wastewater Treatment:
    Total removal:              56.33  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     6.02  percent
    Total to Air:               50.23  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.339           1.03         1000       
   Water     24              360          1000       
   Soil      75              720          1000       
   Sediment  0.635           3.24e+003    0          
     Persistence Time: 268 hr

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