ChemSpider 2D Image | 2-(2-Isocyanoethyl)thiophene | C7H7NS

2-(2-Isocyanoethyl)thiophene

  • Molecular FormulaC7H7NS
  • Average mass137.202 Da
  • Monoisotopic mass137.029922 Da
  • ChemSpider ID2050018

More details:

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

2-(2-Isocyanoethyl)thiophen [German] [ACD/IUPAC Name]
2-(2-Isocyanoethyl)thiophene [ACD/IUPAC Name]
2-(2-Isocyanoéthyl)thiophène [French] [ACD/IUPAC Name]
2-(2-Thienyl)ethyl isocyanide
2-(Thien-2-yl)ethylisocyanide
602268-91-7 [RN]
Thiophene, 2-(2-isocyanoethyl)- [ACD/Index Name]
MFCD05222951

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

Density:
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction:
Molar Refractivity:
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area: 33 Å2
Polarizability:
Surface Tension:
Molar Volume:

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  161.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -6.19  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.38  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  289.6
       log Kow used: 2.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  309.53 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.24E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.484E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.90  (KowWin est)
  Log Kaw used:  -1.038  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.938
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7916
   Biowin2 (Non-Linear Model)     :   0.9016
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7463  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5127  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3223
   Biowin6 (MITI Non-Linear Model):   0.3165
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3395
 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):  289 Pa (2.17 mm Hg)
  Log Koa (Koawin est  ): 3.938
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.04E-008 
       Octanol/air (Koa) model:  2.13E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.75E-007 
       Mackay model           :  8.29E-007 
       Octanol/air (Koa) model:  1.7E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  25.9783 E-12 cm3/molecule-sec
      Half-Life =     0.412 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.941 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.02E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  517.8
      Log Koc:  2.714 

 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 = 1.529 (BCF = 33.84)
       log Kow used: 2.90 (estimated)

 Volatilization from Water:
    Henry LC:  0.00224 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.501  hours
    Half-Life from Model Lake :      114.6  hours   (4.775 days)

 Removal In Wastewater Treatment:
    Total removal:              49.26  percent
    Total biodegradation:        0.07  percent
    Total sludge adsorption:     3.52  percent
    Total to Air:               45.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.07            9.88         1000       
   Water     27.1            900          1000       
   Soil      69.3            1.8e+003     1000       
   Sediment  0.496           8.1e+003     0          
     Persistence Time: 312 hr

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