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ChemSpider 2D Image | S-(2-Methyl-2-propanyl) cyclohexanecarbothioate | C11H20OS

S-(2-Methyl-2-propanyl) cyclohexanecarbothioate

  • Molecular FormulaC11H20OS
  • Average mass200.341 Da
  • Monoisotopic mass200.123489 Da
  • ChemSpider ID290419

More details:

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

Cyclohexanecarbothioate de S-(2-méthyl-2-propanyle) [French] [ACD/IUPAC Name]
Cyclohexanecarbothioic acid, S-(1,1-dimethylethyl) ester [ACD/Index Name]
S-(2-Methyl-2-propanyl) cyclohexanecarbothioate [ACD/IUPAC Name]
S-(2-Methyl-2-propanyl)-cyclohexancarbothioat [German] [ACD/IUPAC Name]
(9H-fluoren-9-yl)methyl 3-cyanopiperidine-1-carboxylate
(TERT-BUTYLSULFANYL)(CYCLOHEXYL)METHANONE
3-Cyano-1-N-Fmoc-piperidine
54829-37-7 [RN]
cyclohexanecarbothioic acid S-tert-butyl ester
cyclohexyl-tert-butylsulfanyl-methanone
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

NSC304957 [DBID]

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

Density: 1.0±0.1 g/cm3
Boiling Point: 269.2±7.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 103.6±11.7 °C
Index of Refraction: 1.496
Molar Refractivity: 58.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.01
ACD/LogD (pH 5.5): 3.92
ACD/BCF (pH 5.5): 559.97
ACD/KOC (pH 5.5): 3226.53
ACD/LogD (pH 7.4): 3.92
ACD/BCF (pH 7.4): 559.97
ACD/KOC (pH 7.4): 3226.53
Polar Surface Area: 42 Å2
Polarizability: 23.3±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 201.2±3.0 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) =  3.86

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  265.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  37.90  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00935  (Modified Grain method)
    Subcooled liquid VP: 0.0122 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):  22.22
       log Kow used: 3.86 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  260.69 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.65E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.109E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.86  (KowWin est)
  Log Kaw used:  -1.965  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.825
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4682
   Biowin2 (Non-Linear Model)     :   0.1737
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5443  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4053  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2961
   Biowin6 (MITI Non-Linear Model):   0.1484
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2975
 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):  1.63 Pa (0.0122 mm Hg)
  Log Koa (Koawin est  ): 5.825
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.84E-006 
       Octanol/air (Koa) model:  1.64E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.66E-005 
       Mackay model           :  0.000148 
       Octanol/air (Koa) model:  1.31E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.9031 E-12 cm3/molecule-sec
      Half-Life =     0.633 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.593 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000107 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  405.5
      Log Koc:  2.608 

 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 = 2.269 (BCF = 185.6)
       log Kow used: 3.86 (estimated)

 Volatilization from Water:
    Henry LC:  0.000265 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      4.572  hours
    Half-Life from Model Lake :      168.6  hours   (7.023 days)

 Removal In Wastewater Treatment:
    Total removal:              31.49  percent
    Total biodegradation:        0.25  percent
    Total sludge adsorption:    22.77  percent
    Total to Air:                8.47  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.908           15.2         1000       
   Water     11.4            900          1000       
   Soil      85.7            1.8e+003     1000       
   Sediment  1.94            8.1e+003     0          
     Persistence Time: 962 hr

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