ChemSpider 2D Image | Benzothiazol-2-yl-butyl-amine | C11H14N2S

Benzothiazol-2-yl-butyl-amine

  • Molecular FormulaC11H14N2S
  • Average mass206.307 Da
  • Monoisotopic mass206.087769 Da
  • ChemSpider ID3063036

More details:

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

24622-31-9 [RN]
2-Benzothiazolamine, N-butyl- [ACD/Index Name]
Benzothiazol-2-yl-butyl-amine
N-Butyl-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
N-Butyl-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
N-Butyl-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
N-butylbenzo[d]thiazol-2-amine
2-Benzothiazolamine, N-butyl- (9CI)
2-Benzothiazolamine,N-butyl-
MFCD00613459 [MDL number]

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

AG-690/09449033 [DBID]
ZINC03210927 [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: 313.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 55.5±3.0 kJ/mol
Flash Point: 143.4±23.2 °C
Index of Refraction: 1.652
Molar Refractivity: 64.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.82
ACD/LogD (pH 5.5): 3.50
ACD/BCF (pH 5.5): 270.23
ACD/KOC (pH 5.5): 1910.00
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 272.86
ACD/KOC (pH 7.4): 1928.55
Polar Surface Area: 53 Å2
Polarizability: 25.4±0.5 10-24cm3
Surface Tension: 50.3±3.0 dyne/cm
Molar Volume: 175.2±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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  336.37  (Adapted Stein & Brown method)
    Melting Pt (deg C):  116.21  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.48E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000277 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):  14.9
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  156.74 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.79E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.340E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -7.557  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  11.577
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5240
   Biowin2 (Non-Linear Model)     :   0.5040
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9066  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7108  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1222
   Biowin6 (MITI Non-Linear Model):   0.0538
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1428
 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):  0.0369 Pa (0.000277 mm Hg)
  Log Koa (Koawin est  ): 11.577
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.12E-005 
       Octanol/air (Koa) model:  0.0927 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00293 
       Mackay model           :  0.00646 
       Octanol/air (Koa) model:  0.881 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 166.5565 E-12 cm3/molecule-sec
      Half-Life =     0.064 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.771 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00469 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.469E+004
      Log Koc:  4.167 

 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 = 2.397 (BCF = 249.7)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  6.79E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.239E+006  hours   (5.161E+004 days)
    Half-Life from Model Lake : 1.351E+007  hours   (5.63E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              30.99  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    30.66  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       0.0108          1.54         1000       
   Water     16.2            360          1000       
   Soil      81.6            720          1000       
   Sediment  2.16            3.24e+003    0          
     Persistence Time: 761 hr

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