Found 1 result

Search term: KJZGSJGINZZEDY (Found by InChIKey (skeleton match))
ChemSpider 2D Image | 1,2,5,6,7,8,9,10-Octahydro-2-thioxocycloocta[b]pyridine-3-carbonitrile | C12H14N2S

1,2,5,6,7,8,9,10-Octahydro-2-thioxocycloocta[b]pyridine-3-carbonitrile

  • Molecular FormulaC12H14N2S
  • Average mass218.318 Da
  • Monoisotopic mass218.087769 Da
  • ChemSpider ID1294252

More details:

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

1,2,5,6,7,8,9,10-Octahydro-2-thioxocycloocta[b]pyridine-3-carbonitrile
154384-02-8 [RN]
2-Thioxo-1,2,5,6,7,8,9,10-octahydrocycloocta[b]pyridin-3-carbonitril [German] [ACD/IUPAC Name]
2-Thioxo-1,2,5,6,7,8,9,10-octahydrocycloocta[b]pyridine-3-carbonitrile [ACD/IUPAC Name]
2-Thioxo-1,2,5,6,7,8,9,10-octahydrocycloocta[b]pyridine-3-carbonitrile [French] [ACD/IUPAC Name]
Cycloocta[b]pyridine-3-carbonitrile, 1,2,5,6,7,8,9,10-octahydro-2-thioxo- [ACD/Index Name]
2-mercapto-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonitrile
2-sulfanylidene-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile
2-thioxo-1,5,6,7,8,9,10-heptahydrocycloocta[1,2-b]pyridine-3-carbonitrile
2-thioxo-5,6,7,8,9,10-hexahydro-1H-cycloocta[b]pyridine-3-carbonitrile
More...

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

AM-807/15304011 [DBID]
MLS000112612 [DBID]
SMR000108524 [DBID]
ZERO/008064 [DBID]
ZINC01824962 [DBID]

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 394.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.9 mmHg at 25°C
    Enthalpy of Vaporization: 64.5±3.0 kJ/mol
    Flash Point: 192.5±25.9 °C
    Index of Refraction: 1.612
    Molar Refractivity: 63.4±0.4 cm3
    #H bond acceptors: 2
    #H bond donors: 1
    #Freely Rotating Bonds: 1
    #Rule of 5 Violations: 0
    ACD/LogP: 2.75
    ACD/LogD (pH 5.5): 2.65
    ACD/BCF (pH 5.5): 61.31
    ACD/KOC (pH 5.5): 662.26
    ACD/LogD (pH 7.4): 2.63
    ACD/BCF (pH 7.4): 57.34
    ACD/KOC (pH 7.4): 619.31
    Polar Surface Area: 68 Å2
    Polarizability: 25.1±0.5 10-24cm3
    Surface Tension: 56.6±5.0 dyne/cm
    Molar Volume: 182.3±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) =  1.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  408.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  153.31  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.49E-007  (Modified Grain method)
    Subcooled liquid VP: 5.08E-006 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):  599.5
       log Kow used: 1.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3356.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.20E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.193E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.76  (KowWin est)
  Log Kaw used:  -5.425  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.185
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1608
   Biowin2 (Non-Linear Model)     :   0.9993
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5801  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6730  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3855
   Biowin6 (MITI Non-Linear Model):   0.2298
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5254
 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):  0.000677 Pa (5.08E-006 mm Hg)
  Log Koa (Koawin est  ): 7.185
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00443 
       Octanol/air (Koa) model:  3.76E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.138 
       Mackay model           :  0.262 
       Octanol/air (Koa) model:  0.000301 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  75.8682 E-12 cm3/molecule-sec
      Half-Life =     0.141 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.692 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     7.402500 E-17 cm3/molecule-sec
      Half-Life =     0.155 Days (at 7E11 mol/cm3)
      Half-Life =      3.715 Hrs
   Fraction sorbed to airborne particulates (phi): 0.2 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  221.8
      Log Koc:  2.346 

 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 = 0.655 (BCF = 4.52)
       log Kow used: 1.76 (estimated)

 Volatilization from Water:
    Henry LC:  9.2E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       9405  hours   (391.9 days)
    Half-Life from Model Lake : 1.027E+005  hours   (4280 days)

 Removal In Wastewater Treatment:
    Total removal:               2.08  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.98  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.106           1.77         1000       
   Water     35.1            900          1000       
   Soil      64.6            1.8e+003     1000       
   Sediment  0.106           8.1e+003     0          
     Persistence Time: 771 hr

    Click to predict properties on the Chemicalize site


    Advertisement