ChemSpider 2D Image | 3-(1,3-Benzothiazol-2-yl)-2-naphthol | C17H11NOS

3-(1,3-Benzothiazol-2-yl)-2-naphthol

  • Molecular FormulaC17H11NOS
  • Average mass277.340 Da
  • Monoisotopic mass277.056122 Da
  • ChemSpider ID14595367

More details:

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

2-Naphthalenol, 3-(2-benzothiazolyl)- [ACD/Index Name]
3-(1,3-Benzothiazol-2-yl)-2-naphthol [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-2-naphthol [German] [ACD/IUPAC Name]
3-(1,3-Benzothiazol-2-yl)-2-naphtol [French] [ACD/IUPAC Name]
25389-29-1 [RN]
3-(1,3-benzothiazol-2-yl)naphthalen-2-ol

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

Density: 1.4±0.1 g/cm3
Boiling Point: 494.6±47.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 79.1±3.0 kJ/mol
Flash Point: 252.9±29.3 °C
Index of Refraction: 1.771
Molar Refractivity: 84.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 5.76
ACD/LogD (pH 5.5): 4.85
ACD/BCF (pH 5.5): 2859.31
ACD/KOC (pH 5.5): 10363.04
ACD/LogD (pH 7.4): 4.82
ACD/BCF (pH 7.4): 2689.94
ACD/KOC (pH 7.4): 9749.18
Polar Surface Area: 61 Å2
Polarizability: 33.7±0.5 10-24cm3
Surface Tension: 65.5±3.0 dyne/cm
Molar Volume: 204.1±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) =  4.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  472.52  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.76  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.88E-010  (Modified Grain method)
    Subcooled liquid VP: 2E-008 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):  0.5457
       log Kow used: 4.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.9102 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.92E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.926E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.63  (KowWin est)
  Log Kaw used:  -10.923  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.553
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7313
   Biowin2 (Non-Linear Model)     :   0.4948
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6427  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4873  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0335
   Biowin6 (MITI Non-Linear Model):   0.0221
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0375
 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):  2.67E-006 Pa (2E-008 mm Hg)
  Log Koa (Koawin est  ): 15.553
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.13 
       Octanol/air (Koa) model:  877 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.976 
       Mackay model           :  0.989 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.8444 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.353 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.909E+005
      Log Koc:  5.839 

 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 = 2.864 (BCF = 731.4)
       log Kow used: 4.63 (estimated)

 Volatilization from Water:
    Henry LC:  2.92E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.339E+009  hours   (1.391E+008 days)
    Half-Life from Model Lake : 3.643E+010  hours   (1.518E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              62.65  percent
    Total biodegradation:        0.57  percent
    Total sludge adsorption:    62.08  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       0.000116        2.71         1000       
   Water     9.64            900          1000       
   Soil      80.7            1.8e+003     1000       
   Sediment  9.71            8.1e+003     0          
     Persistence Time: 2.03e+003 hr

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