2-Cyano-6-hydroxybenzothiazole C8H4N2OS structure

C8H4N2OS structure
Molecular Formula C8H4N2OS
Average mass 176.195 Da
Density 1.5±0.1 g/cm3
Boiling Point 374.7±34.0 °C at 760 mmHg
Flash Point 180.4±25.7 °C
Molar Refractivity 46.3±0.4 cm3
Polarizability 18.4±0.5 10-24cm3
Surface Tension 91.2±5.0 dyne/cm
Molar Volume 114.4±5.0 cm3
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-03218]
    • Safety:

      20/21/22 Novochemy
      [NC-03218]
      20/21/36/37/39 Novochemy
      [NC-03218]
      GHS07; GHS09 Novochemy
      [NC-03218]
      H332; H403 Novochemy
      [NC-03218]
      IRRITANT Matrix Scientific 072318
      P332+P313; P305+P351+P338 Novochemy
      [NC-03218]
      R52/53 Novochemy
      [NC-03218]
      Toxic/Harmful/Hygroscopic/Keep Cold SynQuest 63434, 8H37-1-Y2
      Warning Novochemy
      [NC-03218]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 374.7±34.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 64.6±3.0 kJ/mol
Flash Point: 180.4±25.7 °C
Index of Refraction: 1.744
Molar Refractivity: 46.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.51
ACD/LogD (pH 5.5): 1.17
ACD/BCF (pH 5.5): 4.55
ACD/KOC (pH 5.5): 102.66
ACD/LogD (pH 7.4): 0.90
ACD/BCF (pH 7.4): 2.43
ACD/KOC (pH 7.4): 54.85
Polar Surface Area: 85 Å2
Polarizability: 18.4±0.5 10-24cm3
Surface Tension: 91.2±5.0 dyne/cm
Molar Volume: 114.4±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) = 1.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 350.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 134.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.8E-006 (Modified Grain method)
Subcooled liquid VP: 3.48E-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): 1.045e+004
log Kow used: 1.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8172.2 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 3.76E-013 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 6.212E-011 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.24 (KowWin est)
Log Kaw used: -10.813 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.053
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0865
Biowin2 (Non-Linear Model) : 0.9977
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7838 (weeks )
Biowin4 (Primary Survey Model) : 3.5680 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3485
Biowin6 (MITI Non-Linear Model): 0.1857
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6305
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): 0.00464 Pa (3.48E-005 mm Hg)
Log Koa (Koawin est ): 12.053
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000647 
Octanol/air (Koa) model: 0.277 
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0228 
Mackay model : 0.0492 
Octanol/air (Koa) model: 0.957 
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.7905 E-12 cm3/molecule-sec
Half-Life = 2.822 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.861 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 0.036 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 957
Log Koc: 2.981 
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 = 0.252 (BCF = 1.785)
log Kow used: 1.24 (estimated)
Volatilization from Water:
Henry LC: 3.76E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.067E+009 hours (8.612E+007 days)
Half-Life from Model Lake : 2.255E+010 hours (9.395E+008 days)
Removal In Wastewater Treatment:
Total removal: 1.92 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 8.4e-006 67.7 1000 
Water 32.3 360 1000 
Soil 67.7 720 1000 
Sediment 0.0688 3.24e+003 0 
Persistence Time: 627 hr

Click to predict properties on the Chemicalize site

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