ChemSpider 2D Image | 3-Phenyl-1,2-benzothiazole | C13H9NS

3-Phenyl-1,2-benzothiazole

  • Molecular FormulaC13H9NS
  • Average mass211.282 Da
  • Monoisotopic mass211.045563 Da
  • ChemSpider ID299500

More details:

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

1,2-Benzisothiazole, 3-phenyl- [ACD/Index Name]
3-Phenyl-1,2-benzothiazol [German] [ACD/IUPAC Name]
3-Phenyl-1,2-benzothiazole [ACD/IUPAC Name]
3-Phényl-1,2-benzothiazole [French] [ACD/IUPAC Name]
1,2-BENZISOTHIAZOLE,3-PHENYL-
3-Phenyl-1,2-benzisothiazole
70132-76-2 [RN]

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

NSC358122 [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: 293.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 122.8±13.0 °C
Index of Refraction: 1.685
Molar Refractivity: 65.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.28
ACD/LogD (pH 5.5): 4.08
ACD/BCF (pH 5.5): 737.66
ACD/KOC (pH 5.5): 3903.04
ACD/LogD (pH 7.4): 4.09
ACD/BCF (pH 7.4): 755.63
ACD/KOC (pH 7.4): 3998.14
Polar Surface Area: 41 Å2
Polarizability: 25.8±0.5 10-24cm3
Surface Tension: 52.5±3.0 dyne/cm
Molar Volume: 171.5±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) =  3.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  366.79  (Adapted Stein & Brown method)
    Melting Pt (deg C):  128.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.84E-006  (Modified Grain method)
    Subcooled liquid VP: 5.26E-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):  16.75
       log Kow used: 3.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.4025 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.21E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.033E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.93  (KowWin est)
  Log Kaw used:  -4.882  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.812
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7750
   Biowin2 (Non-Linear Model)     :   0.8591
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7543  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5478  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1575
   Biowin6 (MITI Non-Linear Model):   0.0764
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1954
 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):  0.00701 Pa (5.26E-005 mm Hg)
  Log Koa (Koawin est  ): 8.812
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000428 
       Octanol/air (Koa) model:  0.000159 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.0152 
       Mackay model           :  0.0331 
       Octanol/air (Koa) model:  0.0126 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  15.5480 E-12 cm3/molecule-sec
      Half-Life =     0.688 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.255 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0242 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.841E+004
      Log Koc:  4.584 

 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 = 2.328 (BCF = 213)
       log Kow used: 3.93 (estimated)

 Volatilization from Water:
    Henry LC:  3.21E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2653  hours   (110.5 days)
    Half-Life from Model Lake : 2.906E+004  hours   (1211 days)

 Removal In Wastewater Treatment:
    Total removal:              26.98  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    26.67  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.05            16.5         1000       
   Water     22.1            360          1000       
   Soil      74.4            720          1000       
   Sediment  2.42            3.24e+003    0          
     Persistence Time: 523 hr

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