ChemSpider 2D Image | 2-(2-Isothiocyanatoethyl)pyridine | C8H8N2S

2-(2-Isothiocyanatoethyl)pyridine

  • Molecular FormulaC8H8N2S
  • Average mass164.227 Da
  • Monoisotopic mass164.040817 Da
  • ChemSpider ID14263746

More details:

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

2-(2-Isothiocyanatoethyl)pyridin [German] [ACD/IUPAC Name]
2-(2-Isothiocyanatoethyl)pyridine [ACD/IUPAC Name]
2-(2-Isothiocyanatoéthyl)pyridine [French] [ACD/IUPAC Name]
36810-91-0 [RN]
Pyridine, 2-(2-isothiocyanatoethyl)- [ACD/Index Name]
1440126-94-2 [RN]
MFCD11131117 [MDL number]
PY-ITC
Pyrimidyn-7

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

Density: 1.1±0.1 g/cm3
Boiling Point: 290.9±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.9±3.0 kJ/mol
Flash Point: 129.7±22.6 °C
Index of Refraction: 1.582
Molar Refractivity: 50.3±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.98
ACD/LogD (pH 5.5): 2.28
ACD/BCF (pH 5.5): 29.32
ACD/KOC (pH 5.5): 354.92
ACD/LogD (pH 7.4): 2.42
ACD/BCF (pH 7.4): 40.87
ACD/KOC (pH 7.4): 494.77
Polar Surface Area: 57 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 38.9±7.0 dyne/cm
Molar Volume: 150.8±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) =  2.31

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  268.81  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00453  (Modified Grain method)
    Subcooled liquid VP: 0.0101 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):  1.39e+004
       log Kow used: 2.31 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  6359.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.36E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.042E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.31  (KowWin est)
  Log Kaw used:  -4.749  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.059
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5695
   Biowin2 (Non-Linear Model)     :   0.4051
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5472  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2167
   Biowin6 (MITI Non-Linear Model):   0.1313
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9996
 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):  1.35 Pa (0.0101 mm Hg)
  Log Koa (Koawin est  ): 7.059
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-006 
       Octanol/air (Koa) model:  2.81E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.05E-005 
       Mackay model           :  0.000178 
       Octanol/air (Koa) model:  0.000225 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2170 E-12 cm3/molecule-sec
      Half-Life =     3.325 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.898 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  257.9
      Log Koc:  2.412 

 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 = 1.079 (BCF = 11.99)
       log Kow used: 2.31 (estimated)

 Volatilization from Water:
    Henry LC:  4.36E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1722  hours   (71.76 days)
    Half-Life from Model Lake :  1.89E+004  hours   (787.3 days)

 Removal In Wastewater Treatment:
    Total removal:               2.68  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.56  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.31            79.8         1000       
   Water     23.1            900          1000       
   Soil      75.4            1.8e+003     1000       
   Sediment  0.137           8.1e+003     0          
     Persistence Time: 1.06e+003 hr

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