ChemSpider 2D Image | 4-[(2-Chlorocyclohexyl)sulfanyl]-1H-isoindole-1,3(2H)-dione | C14H14ClNO2S

4-[(2-Chlorocyclohexyl)sulfanyl]-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC14H14ClNO2S
  • Average mass295.784 Da
  • Monoisotopic mass295.043365 Da
  • ChemSpider ID118526

More details:

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

1H-Isoindole-1,3(2H)-dione, 4-[(2-chlorocyclohexyl)thio]- [ACD/Index Name]
4-[(2-Chlorcyclohexyl)sulfanyl]-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
4-[(2-Chlorocyclohexyl)sulfanyl]-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
4-[(2-Chlorocyclohexyl)sulfanyl]-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]
2-Cchtp
2-Chlorocyclohexylthio-N-phthalimide
59939-44-5 [RN]

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.642
Molar Refractivity: 76.4±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 126.32
ACD/KOC (pH 5.5): 1111.25
ACD/LogD (pH 7.4): 3.06
ACD/BCF (pH 7.4): 124.53
ACD/KOC (pH 7.4): 1095.57
Polar Surface Area: 71 Å2
Polarizability: 30.3±0.5 10-24cm3
Surface Tension: 59.6±5.0 dyne/cm
Molar Volume: 211.4±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) =  4.35

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  553.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  237.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.83E-012  (Modified Grain method)
    Subcooled liquid VP: 1.16E-009 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):  2.511
       log Kow used: 4.35 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3.5292 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.91E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.036E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.35  (KowWin est)
  Log Kaw used:  -8.107  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.457
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4953
   Biowin2 (Non-Linear Model)     :   0.0455
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.3723  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3204  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0383
   Biowin6 (MITI Non-Linear Model):   0.0037
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1340
 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):  1.55E-007 Pa (1.16E-009 mm Hg)
  Log Koa (Koawin est  ): 12.457
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  19.4 
       Octanol/air (Koa) model:  0.703 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.999 
       Mackay model           :  0.999 
       Octanol/air (Koa) model:  0.983 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.7986 E-12 cm3/molecule-sec
      Half-Life =     0.469 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.630 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1249
      Log Koc:  3.096 

 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 = 2.648 (BCF = 445.1)
       log Kow used: 4.35 (estimated)

 Volatilization from Water:
    Henry LC:  1.91E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.272E+006  hours   (2.197E+005 days)
    Half-Life from Model Lake : 5.751E+007  hours   (2.396E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              47.97  percent
    Total biodegradation:        0.46  percent
    Total sludge adsorption:    47.51  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       0.207           11.3         1000       
   Water     13.2            900          1000       
   Soil      79.6            1.8e+003     1000       
   Sediment  7.03            8.1e+003     0          
     Persistence Time: 1.44e+003 hr

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