ChemSpider 2D Image | 2,5-DIMETHYLBENZOTHIAZOLE | C9H9NS

2,5-DIMETHYLBENZOTHIAZOLE

  • Molecular FormulaC9H9NS
  • Average mass163.240 Da
  • Monoisotopic mass163.045563 Da
  • ChemSpider ID6957

More details:

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

2,5-Dimethyl-1,3-benzothiazol [German] [ACD/IUPAC Name]
2,5-Dimethyl-1,3-benzothiazole [ACD/IUPAC Name]
2,5-Diméthyl-1,3-benzothiazole [French] [ACD/IUPAC Name]
2,5-DIMETHYLBENZOTHIAZOLE
2,5-Dimethylbenzthiazol [Czech]
95-26-1 [RN]
Benzothiazole, 2,5-dimethyl- [ACD/Index Name]
[95-26-1] [RN]
2,5-dimethylbenzo[d]thiazole
2,5-Dimethyl-benzothiazole
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

108839_ALDRICH [DBID]
BRN 0116455 [DBID]
ZINC00388065 [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: 259.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.7±3.0 kJ/mol
Flash Point: 112.7±7.6 °C
Index of Refraction: 1.643
Molar Refractivity: 50.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.87
ACD/LogD (pH 5.5): 2.96
ACD/BCF (pH 5.5): 104.71
ACD/KOC (pH 5.5): 971.57
ACD/LogD (pH 7.4): 2.96
ACD/BCF (pH 7.4): 104.74
ACD/KOC (pH 7.4): 971.88
Polar Surface Area: 41 Å2
Polarizability: 19.9±0.5 10-24cm3
Surface Tension: 47.1±3.0 dyne/cm
Molar Volume: 138.8±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) =  3.26

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.22  (Adapted Stein & Brown method)
    Melting Pt (deg C):  76.83  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00381  (Modified Grain method)
    MP  (exp database):  38 deg C
    Subcooled liquid VP: 0.00499 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):  108
       log Kow used: 3.26 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  80.223 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.56E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.577E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (KowWin est)
  Log Kaw used:  -4.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.989
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7792
   Biowin2 (Non-Linear Model)     :   0.8635
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6887  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4752  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3341
   Biowin6 (MITI Non-Linear Model):   0.2293
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1938
 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):  0.665 Pa (0.00499 mm Hg)
  Log Koa (Koawin est  ): 7.989
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.51E-006 
       Octanol/air (Koa) model:  2.39E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000163 
       Mackay model           :  0.000361 
       Octanol/air (Koa) model:  0.00191 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.6735 E-12 cm3/molecule-sec
      Half-Life =     0.472 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.661 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000262 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2613
      Log Koc:  3.417 

 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 = 1.813 (BCF = 65.01)
       log Kow used: 3.26 (estimated)

 Volatilization from Water:
    Henry LC:  4.56E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1642  hours   (68.41 days)
    Half-Life from Model Lake : 1.802E+004  hours   (750.7 days)

 Removal In Wastewater Treatment:
    Total removal:               8.64  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.47  percent
    Total to Air:                0.02  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.396           11.3         1000       
   Water     17.9            900          1000       
   Soil      80.9            1.8e+003     1000       
   Sediment  0.74            8.1e+003     0          
     Persistence Time: 1.1e+003 hr

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