ChemSpider 2D Image | 3-Benzyl-1,3-thiazinane-2-thione | C11H13NS2

3-Benzyl-1,3-thiazinane-2-thione

  • Molecular FormulaC11H13NS2
  • Average mass223.358 Da
  • Monoisotopic mass223.048935 Da
  • ChemSpider ID242562

More details:

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

2H-1,3-Thiazine-2-thione, tetrahydro-3-(phenylmethyl)- [ACD/Index Name]
3-Benzyl-1,3-thiazinan-2-thion [German] [ACD/IUPAC Name]
3-Benzyl-1,3-thiazinane-2-thione [ACD/IUPAC Name]
3-Benzyl-1,3-thiazinane-2-thione [French] [ACD/IUPAC Name]
2H-1,3-THIAZINE-2-THIONE,TETRAHYDRO-3-(PHENYLMETHYL)-
64067-77-2 [RN]
64625-67-8 [RN]

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

NSC122650 [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: 349.8±35.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 59.4±3.0 kJ/mol
Flash Point: 165.4±25.9 °C
Index of Refraction: 1.668
Molar Refractivity: 66.9±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.65
ACD/LogD (pH 5.5): 2.79
ACD/BCF (pH 5.5): 76.96
ACD/KOC (pH 5.5): 779.43
ACD/LogD (pH 7.4): 2.79
ACD/BCF (pH 7.4): 76.96
ACD/KOC (pH 7.4): 779.45
Polar Surface Area: 61 Å2
Polarizability: 26.5±0.5 10-24cm3
Surface Tension: 60.3±5.0 dyne/cm
Molar Volume: 179.4±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) =  2.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  371.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  130.20  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.53E-006  (Modified Grain method)
    Subcooled liquid VP: 3.98E-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):  283
       log Kow used: 2.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  5181.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.52E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.666E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.42  (KowWin est)
  Log Kaw used:  -3.647  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.067
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8488
   Biowin2 (Non-Linear Model)     :   0.9337
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6809  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.7240  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0488
   Biowin6 (MITI Non-Linear Model):   0.0897
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2097
 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):  0.00531 Pa (3.98E-005 mm Hg)
  Log Koa (Koawin est  ): 6.067
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000565 
       Octanol/air (Koa) model:  2.86E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.02 
       Mackay model           :  0.0433 
       Octanol/air (Koa) model:  2.29E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 102.2891 E-12 cm3/molecule-sec
      Half-Life =     0.105 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0316 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  836.7
      Log Koc:  2.923 

 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 = 1.164 (BCF = 14.58)
       log Kow used: 2.42 (estimated)

 Volatilization from Water:
    Henry LC:  5.52E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:        160  hours   (6.668 days)
    Half-Life from Model Lake :       1871  hours   (77.97 days)

 Removal In Wastewater Treatment:
    Total removal:               3.19  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.78  percent
    Total to Air:                0.31  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.141           2.51         1000       
   Water     24.1            900          1000       
   Soil      75.6            1.8e+003     1000       
   Sediment  0.171           8.1e+003     0          
     Persistence Time: 892 hr

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