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ChemSpider 2D Image | 2-Mercaptobenzothiazole | C7H5NS2

2-Mercaptobenzothiazole

  • Molecular FormulaC7H5NS2
  • Average mass167.251 Da
  • Monoisotopic mass166.986343 Da
  • ChemSpider ID608157

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

2-Mercaptobenzothiazole
1,3-Benzothiazol-2(3H)-thion [German] [ACD/IUPAC Name]
1,3-Benzothiazole-2(3H)-thione [ACD/IUPAC Name]
1,3-Benzothiazole-2(3H)-thione [French] [ACD/IUPAC Name]
149-30-4 [RN]
2(3H)-Benzothiazolethione [ACD/Index Name]
205-736-8 [EINECS]
2-sulfanyl-1,3-benzothiazole
MBT
Mercaptobenzothiazole [Wiki]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:34292 [DBID]
USAF GY 3 [DBID]
USAF XR 29 [DBID]
63720_FLUKA [DBID]
63730_FLUKA [DBID]
76154_FLUKA [DBID]
AG 63 [DBID]
AI3-00985 [DBID]
AIDS019694 [DBID]
AIDS-019694 [DBID]
More...

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.5±0.1 g/cm3
Boiling Point: 305.0±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.5±3.0 kJ/mol
Flash Point: 138.3±23.2 °C
Index of Refraction: 1.784
Molar Refractivity: 48.1±0.4 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.38
ACD/LogD (pH 5.5): 2.22
ACD/BCF (pH 5.5): 28.46
ACD/KOC (pH 5.5): 382.46
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 28.35
ACD/KOC (pH 7.4): 380.98
Polar Surface Area: 69 Å2
Polarizability: 19.1±0.5 10-24cm3
Surface Tension: 78.1±5.0 dyne/cm
Molar Volume: 114.3±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) =  1.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  338.78  (Adapted Stein & Brown method)
    Melting Pt (deg C):  118.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.89E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000243 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):  1735
       log Kow used: 1.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7946.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.21E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.665E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.83  (KowWin est)
  Log Kaw used:  -3.306  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.136
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7475
   Biowin2 (Non-Linear Model)     :   0.8380
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7829  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8001  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2040
   Biowin6 (MITI Non-Linear Model):   0.1973
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.0324 Pa (0.000243 mm Hg)
  Log Koa (Koawin est  ): 5.136
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.26E-005 
       Octanol/air (Koa) model:  3.36E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00333 
       Mackay model           :  0.00735 
       Octanol/air (Koa) model:  2.69E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  26.1987 E-12 cm3/molecule-sec
      Half-Life =     0.408 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.899 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00534 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.41
      Log Koc:  1.331 

 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 = 0.709 (BCF = 5.113)
       log Kow used: 1.83 (estimated)

 Volatilization from Water:
    Henry LC:  1.21E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      63.89  hours   (2.662 days)
    Half-Life from Model Lake :      805.5  hours   (33.56 days)

 Removal In Wastewater Treatment:
    Total removal:               2.78  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     2.01  percent
    Total to Air:                0.67  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.18            9.8          1000       
   Water     33.8            360          1000       
   Soil      64.9            720          1000       
   Sediment  0.101           3.24e+003    0          
     Persistence Time: 390 hr




                    

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