ChemSpider 2D Image | Cyclopentyl isothiocyanate | C6H9NS

Cyclopentyl isothiocyanate

  • Molecular FormulaC6H9NS
  • Average mass127.207 Da
  • Monoisotopic mass127.045570 Da
  • ChemSpider ID125084

More details:

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

Cyclopentane, isothiocyanato- [ACD/Index Name]
Cyclopentyl isothiocyanate
Isothiocyanatocyclopentan [German] [ACD/IUPAC Name]
Isothiocyanatocyclopentane [ACD/IUPAC Name]
Isothiocyanatocyclopentane [French] [ACD/IUPAC Name]
[33522-03-1] [RN]
33522-03-1 [RN]
cyclopentanisothiocyanate
Cyclopentyl isothiocyanate|Isothiocyanatocyclopentane
CYCLOPENTYLISOTHIOCYANATE
More...

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

MFCD00040877 [DBID]
ZINC00167186 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-34 Alfa Aesar A11745
      26-36/37/39-45 Alfa Aesar A11745
      8 Alfa Aesar A11745
      Danger Alfa Aesar A11745
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A11745
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A11745
      H314-H302-H312-H332 Alfa Aesar A11745
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A11745

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

Density: 1.1±0.1 g/cm3
Boiling Point: 205.8±7.0 °C at 760 mmHg
Vapour Pressure: 0.4±0.4 mmHg at 25°C
Enthalpy of Vaporization: 42.4±3.0 kJ/mol
Flash Point: 73.9±26.0 °C
Index of Refraction: 1.584
Molar Refractivity: 38.0±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 2.75
ACD/BCF (pH 5.5): 72.04
ACD/KOC (pH 5.5): 743.44
ACD/LogD (pH 7.4): 2.75
ACD/BCF (pH 7.4): 72.04
ACD/KOC (pH 7.4): 743.44
Polar Surface Area: 44 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 36.7±7.0 dyne/cm
Molar Volume: 113.6±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) =  3.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  188.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.649  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  221.6
       log Kow used: 3.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  745.65 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.26E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.902E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.08  (KowWin est)
  Log Kaw used:  -0.759  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.839
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6870
   Biowin2 (Non-Linear Model)     :   0.7689
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9181  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6642  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4251
   Biowin6 (MITI Non-Linear Model):   0.4183
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3955
 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):  78.8 Pa (0.591 mm Hg)
  Log Koa (Koawin est  ): 3.839
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.81E-008 
       Octanol/air (Koa) model:  1.69E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.38E-006 
       Mackay model           :  3.05E-006 
       Octanol/air (Koa) model:  1.36E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.4958 E-12 cm3/molecule-sec
      Half-Life =     1.946 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    23.354 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.21E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  41.11
      Log Koc:  1.614 

 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 = 1.670 (BCF = 46.81)
       log Kow used: 3.08 (estimated)

 Volatilization from Water:
    Henry LC:  0.00426 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.306  hours
    Half-Life from Model Lake :      108.8  hours   (4.534 days)

 Removal In Wastewater Treatment:
    Total removal:              64.15  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     4.22  percent
    Total to Air:               59.86  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.9            46.7         1000       
   Water     27.6            360          1000       
   Soil      60              720          1000       
   Sediment  0.537           3.24e+003    0          
     Persistence Time: 231 hr

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