ChemSpider 2D Image | 5,5-Dimethyl-3-piperidin-1-yl-cyclohex-2-enethione | C13H21NS

5,5-Dimethyl-3-piperidin-1-yl-cyclohex-2-enethione

  • Molecular FormulaC13H21NS
  • Average mass223.378 Da
  • Monoisotopic mass223.139465 Da
  • ChemSpider ID2359425

More details:






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

2-Cyclohexene-1-thione, 5,5-dimethyl-3-(1-piperidinyl)- [ACD/Index Name]
5,5-Dimethyl-3-(1-piperidinyl)-2-cyclohexen-1-thion [German] [ACD/IUPAC Name]
5,5-Dimethyl-3-(1-piperidinyl)-2-cyclohexene-1-thione [ACD/IUPAC Name]
5,5-Diméthyl-3-(1-pipéridinyl)-2-cyclohexène-1-thione [French] [ACD/IUPAC Name]
5,5-Dimethyl-3-piperidin-1-yl-cyclohex-2-enethione
3-piperidino-5,5-dimethyl-2-cyclohexene-1-thione
70134-04-2 [RN]

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

BAS 00398816 [DBID]
ChemDiv3_000740 [DBID]
EU-0069571 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 311.0±52.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.2±3.0 kJ/mol
Flash Point: 141.9±30.7 °C
Index of Refraction: 1.566
Molar Refractivity: 68.8±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.37
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 94.31
ACD/KOC (pH 5.5): 793.86
ACD/LogD (pH 7.4): 3.15
ACD/BCF (pH 7.4): 146.52
ACD/KOC (pH 7.4): 1233.35
Polar Surface Area: 35 Å2
Polarizability: 27.3±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 211.1±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) =  3.54

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  348.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  110.60  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.11E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000147 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):  316.5
       log Kow used: 3.54 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1984.4 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.42E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.959E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.54  (KowWin est)
  Log Kaw used:  -2.236  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.776
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2520
   Biowin2 (Non-Linear Model)     :   0.0162
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2386  (months      )
   Biowin4 (Primary Survey Model) :   3.0840  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1755
   Biowin6 (MITI Non-Linear Model):   0.0666
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6458
 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):  0.0196 Pa (0.000147 mm Hg)
  Log Koa (Koawin est  ): 5.776
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000153 
       Octanol/air (Koa) model:  1.47E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0055 
       Mackay model           :  0.0121 
       Octanol/air (Koa) model:  1.17E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 146.6436 E-12 cm3/molecule-sec
      Half-Life =     0.073 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.875 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.137500 E-17 cm3/molecule-sec
      Half-Life =     1.007 Days (at 7E11 mol/cm3)
      Half-Life =     24.179 Hrs
   Fraction sorbed to airborne particulates (phi): 0.0088 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  810
      Log Koc:  2.908 

 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 = 2.029 (BCF = 106.8)
       log Kow used: 3.54 (estimated)

 Volatilization from Water:
    Henry LC:  0.000142 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      7.687  hours
    Half-Life from Model Lake :      209.2  hours   (8.716 days)

 Removal In Wastewater Treatment:
    Total removal:              19.30  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    13.36  percent
    Total to Air:                5.76  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0794          1.63         1000       
   Water     10.1            1.44e+003    1000       
   Soil      88.8            2.88e+003    1000       
   Sediment  0.963           1.3e+004     0          
     Persistence Time: 1.41e+003 hr




                    

Click to predict properties on the Chemicalize site






Advertisement