ChemSpider 2D Image | Cyclohexylthiophthalimide | C14H15NO2S

Cyclohexylthiophthalimide

  • Molecular FormulaC14H15NO2S
  • Average mass261.339 Da
  • Monoisotopic mass261.082336 Da
  • ChemSpider ID26768

More details:






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

17796-82-6 [RN]
1H-Isoindole-1,3(2H)-dione, 2-(cyclohexylthio)- [ACD/Index Name]
2-(Cyclohexylsulfanyl)-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-(Cyclohexylsulfanyl)-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-(Cyclohexylsulfanyl)-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-(CYCLOHEXYLTHIO)-1H-ISOINDOLE-1,3(2H)-DIONE
2-(Cyclohexylthio)isoindoline-1,3-dione
241-774-1 [EINECS]
50Z9596NJ3
Cyclohexylthiophthalimide [Wiki]
More...

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

BRN 0613992 [DBID]
CCRIS 4693 [DBID]
CP 29242 [DBID]
HSDB 7259 [DBID]
MLS000054273 [DBID]
SMR000066211 [DBID]
ZINC02017852 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 422.6±28.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.7±3.0 kJ/mol
Flash Point: 209.4±24.0 °C
Index of Refraction: 1.643
Molar Refractivity: 71.8±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.03
ACD/LogD (pH 5.5): 2.59
ACD/BCF (pH 5.5): 54.76
ACD/KOC (pH 5.5): 610.94
ACD/LogD (pH 7.4): 2.59
ACD/BCF (pH 7.4): 54.76
ACD/KOC (pH 7.4): 610.94
Polar Surface Area: 63 Å2
Polarizability: 28.5±0.5 10-24cm3
Surface Tension: 59.0±5.0 dyne/cm
Molar Volume: 198.6±5.0 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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  468.30  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.6E-009  (Modified Grain method)
    Subcooled liquid VP: 1.72E-007 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):  12.61
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  27.254 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.40E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.090E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -5.582  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  9.342
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6231
   Biowin2 (Non-Linear Model)     :   0.3313
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6216  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4707  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0786
   Biowin6 (MITI Non-Linear Model):   0.0297
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1063
 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):  2.29E-005 Pa (1.72E-007 mm Hg)
  Log Koa (Koawin est  ): 9.342
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.131 
       Octanol/air (Koa) model:  0.00054 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.825 
       Mackay model           :  0.913 
       Octanol/air (Koa) model:  0.0414 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.7076 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.808 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.869 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  771
      Log Koc:  2.887 

 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 = 2.194 (BCF = 156.4)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  6.4E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.479E+004  hours   (616.3 days)
    Half-Life from Model Lake : 1.615E+005  hours   (6729 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.166           5.62         1000       
   Water     15.8            900          1000       
   Soil      81.9            1.8e+003     1000       
   Sediment  2.12            8.1e+003     0          
     Persistence Time: 1.22e+003 hr




                    

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