ChemSpider 2D Image | 2-Benzyl-1,3,2-benzodithiazole 1-oxide | C13H11NOS2

2-Benzyl-1,3,2-benzodithiazole 1-oxide

  • Molecular FormulaC13H11NOS2
  • Average mass261.362 Da
  • Monoisotopic mass261.028198 Da
  • ChemSpider ID166957

More details:

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

1,3,2-Benzodithiazole, 2-(phenylmethyl)-, 1-oxide [ACD/Index Name]
1-Oxyde de 2-benzyl-1,3,2-benzodithiazole [French] [ACD/IUPAC Name]
2-Benzyl-1,3,2-benzodithiazol-1-oxid [German] [ACD/IUPAC Name]
2-Benzyl-1,3,2-benzodithiazole 1-oxide [ACD/IUPAC Name]
145025-50-9 [RN]
17164-59-9 [RN]
2-Benzyl-benzo[1,3,2]dithiazole 1-oxide
2-Benzylbenzo[d]1,3,2-dithiazoline, 1-oxide
MFCD00870033
N-benzyl-1,3,2-benzodithiazole S-oxide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS029619 [DBID]
AIDS-029619 [DBID]
AIDS029620 [DBID]
AIDS-029620 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 475.5±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.9±3.0 kJ/mol
Flash Point: 241.4±26.8 °C
Index of Refraction: 1.778
Molar Refractivity: 74.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 2.52
ACD/BCF (pH 5.5): 48.47
ACD/KOC (pH 5.5): 559.83
ACD/LogD (pH 7.4): 2.52
ACD/BCF (pH 7.4): 48.47
ACD/KOC (pH 7.4): 559.83
Polar Surface Area: 65 Å2
Polarizability: 29.7±0.5 10-24cm3
Surface Tension: 82.2±5.0 dyne/cm
Molar Volume: 178.7±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) =  2.17

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  406.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  159.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.47E-007  (Modified Grain method)
    Subcooled liquid VP: 5.91E-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):  289
       log Kow used: 2.17 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  282.57 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.30E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.939E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.17  (KowWin est)
  Log Kaw used:  -8.469  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7512
   Biowin2 (Non-Linear Model)     :   0.7496
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6436  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4756  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0471
   Biowin6 (MITI Non-Linear Model):   0.0169
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1881
 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):  0.000788 Pa (5.91E-006 mm Hg)
  Log Koa (Koawin est  ): 10.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00381 
       Octanol/air (Koa) model:  0.0107 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.233 
       Octanol/air (Koa) model:  0.461 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  16.2188 E-12 cm3/molecule-sec
      Half-Life =     0.659 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.914 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.177 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.085E+004
      Log Koc:  4.036 

 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 = 0.968 (BCF = 9.284)
       log Kow used: 2.17 (estimated)

 Volatilization from Water:
    Henry LC:  8.3E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:  1.14E+007  hours   (4.752E+005 days)
    Half-Life from Model Lake : 1.244E+008  hours   (5.184E+006 days)

 Removal In Wastewater Treatment:
    Total removal:               2.44  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.34  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       0.000879        15.8         1000       
   Water     20.2            900          1000       
   Soil      79.7            1.8e+003     1000       
   Sediment  0.0969          8.1e+003     0          
     Persistence Time: 1.5e+003 hr

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