ChemSpider 2D Image | 4-tert-Butyl-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane | C16H19NO3S

4-tert-Butyl-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane

  • Molecular FormulaC16H19NO3S
  • Average mass305.392 Da
  • Monoisotopic mass305.108551 Da
  • ChemSpider ID130326

More details:

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

1-(4-Isothiocyanatophenyl)-4-(2-methyl-2-propanyl)-2,6,7-trioxabicyclo[2.2.2]octan [German] [ACD/IUPAC Name]
1-(4-Isothiocyanatophenyl)-4-(2-methyl-2-propanyl)-2,6,7-trioxabicyclo[2.2.2]octane [ACD/IUPAC Name]
1-(4-Isothiocyanatophényl)-4-(2-méthyl-2-propanyl)-2,6,7-trioxabicyclo[2.2.2]octane [French] [ACD/IUPAC Name]
2,6,7-Trioxabicyclo[2.2.2]octane, 4-(1,1-dimethylethyl)-1-(4-isothiocyanatophenyl)- [ACD/Index Name]
4-tert-Butyl-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo[2.2.2]octane
119963-45-0 [RN]
4-(t-butyl)-1-(4-isothiocyanatophenyl)-2,6,7-trioxabicyclo(2.2.2)octane
4-(TERT-BUTYL)-1-(4-ISOTHIOCYANATOPHENYL)-2,6,7-TRIOXABICYCLO[2.2.2]OCTANE
4-tert-Butyl-1-(4-isothiocyanato-phenyl)-2,6,7-trioxa-bicyclo[2.2.2]octane
p-Ncs-tbob

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

Density: 1.2±0.1 g/cm3
Boiling Point: 397.5±42.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 194.2±27.9 °C
Index of Refraction: 1.586
Molar Refractivity: 84.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.37
ACD/LogD (pH 5.5): 4.70
ACD/BCF (pH 5.5): 2193.52
ACD/KOC (pH 5.5): 8574.04
ACD/LogD (pH 7.4): 4.70
ACD/BCF (pH 7.4): 2193.52
ACD/KOC (pH 7.4): 8574.04
Polar Surface Area: 72 Å2
Polarizability: 33.4±0.5 10-24cm3
Surface Tension: 41.2±7.0 dyne/cm
Molar Volume: 251.0±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) =  5.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  384.33  (Adapted Stein & Brown method)
    Melting Pt (deg C):  146.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.16E-006  (Modified Grain method)
    Subcooled liquid VP: 1.99E-005 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):  0.3072
       log Kow used: 5.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.49126 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.55E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.517E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.35  (KowWin est)
  Log Kaw used:  -6.644  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.994
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9917
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8619  (months      )
   Biowin4 (Primary Survey Model) :   2.9176  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1041
   Biowin6 (MITI Non-Linear Model):   0.0153
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.9188
 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):  0.00265 Pa (1.99E-005 mm Hg)
  Log Koa (Koawin est  ): 11.994
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00113 
       Octanol/air (Koa) model:  0.242 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0392 
       Mackay model           :  0.0829 
       Octanol/air (Koa) model:  0.951 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.2376 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.892 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0611 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 3.421 (BCF = 2634)
       log Kow used: 5.35 (estimated)

 Volatilization from Water:
    Henry LC:  5.55E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.844E+005  hours   (7681 days)
    Half-Life from Model Lake : 2.011E+006  hours   (8.38E+004 days)

 Removal In Wastewater Treatment:
    Total removal:              86.07  percent
    Total biodegradation:        0.73  percent
    Total sludge adsorption:    85.34  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0173          9.78         1000       
   Water     4.88            1.44e+003    1000       
   Soil      63.9            2.88e+003    1000       
   Sediment  31.2            1.3e+004     0          
     Persistence Time: 3.8e+003 hr

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