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Search term: MF = 'C_{12}H_{18}N_{2}S_{2}'
ChemSpider 2D Image | 4-(Hexylsulfanyl)-2-pyridinecarbothioamide | C12H18N2S2

4-(Hexylsulfanyl)-2-pyridinecarbothioamide

  • Molecular FormulaC12H18N2S2
  • Average mass254.415 Da
  • Monoisotopic mass254.091141 Da
  • ChemSpider ID2272819

More details:

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

2-Pyridinecarbothioamide, 4-(hexylthio)- [ACD/Index Name]
4-(Hexylsulfanyl)-2-pyridincarbothioamid [German] [ACD/IUPAC Name]
4-(Hexylsulfanyl)-2-pyridinecarbothioamide [ACD/IUPAC Name]
4-(Hexylsulfanyl)-2-pyridinecarbothioamide [French] [ACD/IUPAC Name]
186044-64-4 [RN]
4-Alkylthiopyridine-2-carbothioamide der.

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

AIDS044901 [DBID]
AIDS-044901 [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: 407.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 66.0±3.0 kJ/mol
Flash Point: 200.4±31.5 °C
Index of Refraction: 1.603
Molar Refractivity: 75.7±0.4 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.46
ACD/LogD (pH 5.5): 4.22
ACD/BCF (pH 5.5): 948.67
ACD/KOC (pH 5.5): 4705.44
ACD/LogD (pH 7.4): 4.22
ACD/BCF (pH 7.4): 948.77
ACD/KOC (pH 7.4): 4705.92
Polar Surface Area: 96 Å2
Polarizability: 30.0±0.5 10-24cm3
Surface Tension: 57.3±5.0 dyne/cm
Molar Volume: 220.5±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) =  4.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  376.46  (Adapted Stein & Brown method)
    Melting Pt (deg C):  136.66  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.32E-006  (Modified Grain method)
    Subcooled liquid VP: 3.08E-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):  60.77
       log Kow used: 4.18 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1202.5 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.16E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.278E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.18  (KowWin est)
  Log Kaw used:  -8.599  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.779
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7904
   Biowin2 (Non-Linear Model)     :   0.9083
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6669  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.9364  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3205
   Biowin6 (MITI Non-Linear Model):   0.1341
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3556
 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):  0.00411 Pa (3.08E-005 mm Hg)
  Log Koa (Koawin est  ): 12.779
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000731 
       Octanol/air (Koa) model:  1.48 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0257 
       Mackay model           :  0.0552 
       Octanol/air (Koa) model:  0.992 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  40.7714 E-12 cm3/molecule-sec
      Half-Life =     0.262 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.148 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0405 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4333
      Log Koc:  3.637 

 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 = 2.522 (BCF = 332.8)
       log Kow used: 4.18 (estimated)

 Volatilization from Water:
    Henry LC:  6.16E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.516E+007  hours   (6.317E+005 days)
    Half-Life from Model Lake : 1.654E+008  hours   (6.891E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              38.89  percent
    Total biodegradation:        0.39  percent
    Total sludge adsorption:    38.50  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       0.000451        6.3          1000       
   Water     10.7            900          1000       
   Soil      85.5            1.8e+003     1000       
   Sediment  3.84            8.1e+003     0          
     Persistence Time: 1.91e+003 hr

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