ChemSpider 2D Image | 2-(TERT-BUTYLAMINOTHIO)BENZOTHIAZOLE | C11H14N2S2

2-(TERT-BUTYLAMINOTHIO)BENZOTHIAZOLE

  • Molecular FormulaC11H14N2S2
  • Average mass238.372 Da
  • Monoisotopic mass238.059845 Da
  • ChemSpider ID6960

More details:

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

N-t-Butyl-2-benzothiazolesulphenamide
2-(TERT-BUTYLAMINOTHIO)BENZOTHIAZOLE
202-409-1 [EINECS]
2-Benzothiazolesulfenamide, N- (1,1-dimethylethyl)-
2-Benzothiazolesulfenamide, N-(1,1-dimethylethyl)- [ACD/Index Name]
95-31-8 [RN]
N-(1,1-Dimethylethyl)-2-benzothiazolesulfenamide
N-(1,3-Benzothiazol-2-ylsulfanyl)-2-methyl-2-propanamin [German] [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-ylsulfanyl)-2-methyl-2-propanamine [ACD/IUPAC Name]
N-(1,3-Benzothiazol-2-ylsulfanyl)-2-méthyl-2-propanamine [French] [ACD/IUPAC Name]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

W468IFJ99C [DBID]
A2998/0126311 [DBID]
BAS 00532230 [DBID]
BRN 0158370 [DBID]
EU-0002407 [DBID]
HSDB 5288 [DBID]
NSC 84176 [DBID]
NSC84176 [DBID]
UNII:W468IFJ99C [DBID]
UNII-W468IFJ99C [DBID]
More...

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

Density: 1.2±0.1 g/cm3
Boiling Point: 344.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 58.8±3.0 kJ/mol
Flash Point: 161.9±23.2 °C
Index of Refraction: 1.642
Molar Refractivity: 70.4±0.4 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 404.36
ACD/KOC (pH 5.5): 2555.75
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 404.39
ACD/KOC (pH 7.4): 2555.93
Polar Surface Area: 78 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 53.1±5.0 dyne/cm
Molar Volume: 194.9±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) =  2.56

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  358.32  (Adapted Stein & Brown method)
    Melting Pt (deg C):  127.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8E-006  (Modified Grain method)
    VP  (exp database):  4.59E-07 mm Hg at 20 deg C
    Subcooled liquid VP: 4.7E-006 mm Hg (20 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  177.7
       log Kow used: 2.56 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  3235.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.47E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.412E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.56  (KowWin est)
  Log Kaw used:  -7.461  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  10.021
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4501
   Biowin2 (Non-Linear Model)     :   0.1092
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.4603  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3504  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1047
   Biowin6 (MITI Non-Linear Model):   0.0317
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1186
 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):  0.000627 Pa (4.7E-006 mm Hg)
  Log Koa (Koawin est  ): 10.021
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00479 
       Octanol/air (Koa) model:  0.00258 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.147 
       Mackay model           :  0.277 
       Octanol/air (Koa) model:  0.171 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  45.6311 E-12 cm3/molecule-sec
      Half-Life =     0.234 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.813 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.212 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.758E+004
      Log Koc:  4.245 

 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 = 1.273 (BCF = 18.75)
       log Kow used: 2.56 (estimated)

 Volatilization from Water:
    Henry LC:  8.47E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.067E+006  hours   (4.447E+004 days)
    Half-Life from Model Lake : 1.164E+007  hours   (4.851E+005 days)

 Removal In Wastewater Treatment:
    Total removal:               3.28  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.17  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       0.00681         5.63         1000       
   Water     15.7            900          1000       
   Soil      84.2            1.8e+003     1000       
   Sediment  0.143           8.1e+003     0          
     Persistence Time: 1.64e+003 hr

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