ChemSpider 2D Image | N-Phenyl-1,3-benzothiazol-2-amine | C13H10N2S

N-Phenyl-1,3-benzothiazol-2-amine

  • Molecular FormulaC13H10N2S
  • Average mass226.297 Da
  • Monoisotopic mass226.056473 Da
  • ChemSpider ID201218

More details:

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

1843-21-6 [RN]
2-Benzothiazolamine, N-phenyl- [ACD/Index Name]
MFCD00453249 [MDL number]
N-Phenyl-1,3-benzothiazol-2-amin [German] [ACD/IUPAC Name]
N-Phenyl-1,3-benzothiazol-2-amine [ACD/IUPAC Name]
N-Phényl-1,3-benzothiazol-2-amine [French] [ACD/IUPAC Name]
1,3-benzothiazol-2-yl(phenyl)amine
2-Anilinobenzothiazole
2-Benzothiazolamine,N-phenyl-
2-phenylaminobenzothiazole
More...

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

NSC26434 [DBID]
ZINC00408555 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 374.5±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 180.3±23.2 °C
Index of Refraction: 1.746
Molar Refractivity: 69.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.94
ACD/BCF (pH 5.5): 575.76
ACD/KOC (pH 5.5): 3282.76
ACD/LogD (pH 7.4): 3.94
ACD/BCF (pH 7.4): 581.07
ACD/KOC (pH 7.4): 3313.00
Polar Surface Area: 53 Å2
Polarizability: 27.7±0.5 10-24cm3
Surface Tension: 61.1±3.0 dyne/cm
Molar Volume: 172.3±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) =  4.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  374.40  (Adapted Stein & Brown method)
    Melting Pt (deg C):  137.08  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.57E-006  (Modified Grain method)
    Subcooled liquid VP: 3.45E-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):  7.974
       log Kow used: 4.22 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.568 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.29E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.597E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.22  (KowWin est)
  Log Kaw used:  -8.526  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.746
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.5342
   Biowin2 (Non-Linear Model)     :   0.4225
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5861  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4178  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0448
   Biowin6 (MITI Non-Linear Model):   0.0155
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0824
 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):  0.0046 Pa (3.45E-005 mm Hg)
  Log Koa (Koawin est  ): 12.746
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.000652 
       Octanol/air (Koa) model:  1.37 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.023 
       Mackay model           :  0.0496 
       Octanol/air (Koa) model:  0.991 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 346.5548 E-12 cm3/molecule-sec
      Half-Life =     0.031 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.222 Min
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.0363 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.136E+004
      Log Koc:  4.055 

 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 = 2.547 (BCF = 352.6)
       log Kow used: 4.22 (estimated)

 Volatilization from Water:
    Henry LC:  7.29E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.208E+007  hours   (5.034E+005 days)
    Half-Life from Model Lake : 1.318E+008  hours   (5.492E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              40.99  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    40.58  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       0.000523        0.741        1000       
   Water     10.7            900          1000       
   Soil      85.1            1.8e+003     1000       
   Sediment  4.22            8.1e+003     0          
     Persistence Time: 1.9e+003 hr

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