ChemSpider 2D Image | 1-(Phenylthioxomethyl)piperidine | C12H15NS

1-(Phenylthioxomethyl)piperidine

  • Molecular FormulaC12H15NS
  • Average mass205.319 Da
  • Monoisotopic mass205.092514 Da
  • ChemSpider ID251443

More details:

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

1-(Phenylthioxomethyl)piperidine
Methanethione, phenyl-1-piperidinyl- [ACD/Index Name]
Phenyl(1-piperidinyl)methanethione [ACD/IUPAC Name]
Phényl(1-pipéridinyl)méthanethione [French] [ACD/IUPAC Name]
Phenyl(1-piperidinyl)methanthion [German] [ACD/IUPAC Name]
Phenyl(piperidin-1-yl)methanethione
Phenyl-piperidin-1-yl-methanethione
1-(Thiobenzoyl)piperidine
15563-40-3 [RN]
1560-31-2 [RN]
More...

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

AQ-776/06268034 [DBID]
BAS 00606917 [DBID]
NSC142108 [DBID]
ZINC00306129 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 307.3±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 54.8±3.0 kJ/mol
Flash Point: 139.6±23.2 °C
Index of Refraction: 1.613
Molar Refractivity: 63.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.36
ACD/LogD (pH 5.5): 2.69
ACD/BCF (pH 5.5): 65.65
ACD/KOC (pH 5.5): 695.65
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 65.66
ACD/KOC (pH 7.4): 695.70
Polar Surface Area: 35 Å2
Polarizability: 25.2±0.5 10-24cm3
Surface Tension: 51.0±3.0 dyne/cm
Molar Volume: 182.4±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) =  3.71

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  314.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  93.73  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000191  (Modified Grain method)
    Subcooled liquid VP: 0.000881 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):  282.8
       log Kow used: 3.71 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  506.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.95E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.825E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.71  (KowWin est)
  Log Kaw used:  -4.098  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.808
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9880
   Biowin2 (Non-Linear Model)     :   0.9899
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7132  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7618  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3677
   Biowin6 (MITI Non-Linear Model):   0.3247
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5908
 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):  0.117 Pa (0.000881 mm Hg)
  Log Koa (Koawin est  ): 7.808
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.55E-005 
       Octanol/air (Koa) model:  1.58E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000922 
       Mackay model           :  0.00204 
       Octanol/air (Koa) model:  0.00126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  95.9030 E-12 cm3/molecule-sec
      Half-Life =     0.112 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.338 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00148 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  854.1
      Log Koc:  2.932 

 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 = 2.158 (BCF = 144)
       log Kow used: 3.71 (estimated)

 Volatilization from Water:
    Henry LC:  1.95E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      431.7  hours   (17.99 days)
    Half-Life from Model Lake :       4829  hours   (201.2 days)

 Removal In Wastewater Treatment:
    Total removal:              18.84  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    18.52  percent
    Total to Air:                0.09  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.117           2.68         1000       
   Water     17.6            900          1000       
   Soil      80.2            1.8e+003     1000       
   Sediment  2.1             8.1e+003     0          
     Persistence Time: 1.07e+003 hr

Click to predict properties on the Chemicalize site


Advertisement