ChemSpider 2D Image | 4-Isocyanato-4,5,6,7-tetrahydro-1-benzothiophene | C9H9NOS

4-Isocyanato-4,5,6,7-tetrahydro-1-benzothiophene

  • Molecular FormulaC9H9NOS
  • Average mass179.239 Da
  • Monoisotopic mass179.040482 Da
  • ChemSpider ID15149217

More details:

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

4-Isocyanato-4,5,6,7-tetrahydro-1-benzothiophen [German] [ACD/IUPAC Name]
4-Isocyanato-4,5,6,7-tetrahydro-1-benzothiophene [ACD/IUPAC Name]
4-Isocyanato-4,5,6,7-tétrahydro-1-benzothiophène [French] [ACD/IUPAC Name]
Benzo[b]thiophene, 4,5,6,7-tetrahydro-4-isocyanato- [ACD/Index Name]
58093-92-8 [RN]
MFCD18269717

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

Density: 1.3±0.1 g/cm3
Boiling Point: 286.0±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 52.5±3.0 kJ/mol
Flash Point: 126.8±24.0 °C
Index of Refraction: 1.662
Molar Refractivity: 50.6±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.30
ACD/LogD (pH 5.5): 3.15
ACD/BCF (pH 5.5): 145.38
ACD/KOC (pH 5.5): 1228.96
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 145.38
ACD/KOC (pH 7.4): 1228.96
Polar Surface Area: 58 Å2
Polarizability: 20.1±0.5 10-24cm3
Surface Tension: 51.8±7.0 dyne/cm
Molar Volume: 136.8±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) =  3.66

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  71.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00271  (Modified Grain method)
    Subcooled liquid VP: 0.00746 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):  41.76
       log Kow used: 3.66 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  90.301 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.48E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.530E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.66  (KowWin est)
  Log Kaw used:  -2.847  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.507
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7169
   Biowin2 (Non-Linear Model)     :   0.7390
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7282  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5206  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1693
   Biowin6 (MITI Non-Linear Model):   0.1421
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3165
 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):  0.995 Pa (0.00746 mm Hg)
  Log Koa (Koawin est  ): 6.507
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.02E-006 
       Octanol/air (Koa) model:  7.89E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000109 
       Mackay model           :  0.000241 
       Octanol/air (Koa) model:  6.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  33.9068 E-12 cm3/molecule-sec
      Half-Life =     0.315 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.785 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000175 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  5870
      Log Koc:  3.769 

 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 = 2.117 (BCF = 130.8)
       log Kow used: 3.66 (estimated)

 Volatilization from Water:
    Henry LC:  3.48E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      23.89  hours
    Half-Life from Model Lake :      372.9  hours   (15.54 days)

 Removal In Wastewater Treatment:
    Total removal:              18.62  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    16.85  percent
    Total to Air:                1.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.369           7.57         1000       
   Water     15.8            900          1000       
   Soil      82.2            1.8e+003     1000       
   Sediment  1.67            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


Advertisement