ChemSpider 2D Image | 2-(1-Isocyanoethyl)-5-methylthiophene | C8H9NS

2-(1-Isocyanoethyl)-5-methylthiophene

  • Molecular FormulaC8H9NS
  • Average mass151.229 Da
  • Monoisotopic mass151.045563 Da
  • ChemSpider ID3423089

More details:

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

2-(1-Isocyanoethyl)-5-methylthiophen [German] [ACD/IUPAC Name]
2-(1-Isocyanoethyl)-5-methylthiophene [ACD/IUPAC Name]
2-(1-Isocyanoéthyl)-5-méthylthiophène [French] [ACD/IUPAC Name]
Thiophene, 2-(1-isocyanoethyl)-5-methyl- [ACD/Index Name]
1-(5-methyl-2-thienyl)ethyl isocyanide
1-(5-methylthien-2-yl)ethyl isocyanide
1-(5-methylthiophen-2-yl)ethyl isocyanide
1198103-58-0 [RN]
MFCD05222984 [MDL number]
QA-5663

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: 2
#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) =  3.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  0.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.59  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  99.4
       log Kow used: 3.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  170.55 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.47E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.183E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.37  (KowWin est)
  Log Kaw used:  -0.996  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.366
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7849
   Biowin2 (Non-Linear Model)     :   0.8824
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7153  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4925  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3108
   Biowin6 (MITI Non-Linear Model):   0.2668
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1125
 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):  193 Pa (1.45 mm Hg)
  Log Koa (Koawin est  ): 4.366
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-008 
       Octanol/air (Koa) model:  5.7E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-007 
       Mackay model           :  1.24E-006 
       Octanol/air (Koa) model:  4.56E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  32.1820 E-12 cm3/molecule-sec
      Half-Life =     0.332 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.988 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  717.6
      Log Koc:  2.856 

 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 = 1.894 (BCF = 78.39)
       log Kow used: 3.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00247 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.546  hours
    Half-Life from Model Lake :        120  hours   (4.999 days)

 Removal In Wastewater Treatment:
    Total removal:              53.49  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     7.84  percent
    Total to Air:               45.56  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.45            7.98         1000       
   Water     16.8            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.895           8.1e+003     0          
     Persistence Time: 498 hr

Click to predict properties on the Chemicalize site


Advertisement