ChemSpider 2D Image | 2-Cyano-benzo[d]thiazole | C8H4N2S

2-Cyano-benzo[d]thiazole

  • Molecular FormulaC8H4N2S
  • Average mass160.196 Da
  • Monoisotopic mass160.009521 Da
  • ChemSpider ID554062

More details:






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

1,3-Benzothiazol-2-carbonitril [German] [ACD/IUPAC Name]
1,3-Benzothiazole-2-carbonitrile [ACD/IUPAC Name]
1,3-Benzothiazole-2-carbonitrile [French] [ACD/IUPAC Name]
2602-85-9 [RN]
2-Benzothiazolecarbonitrile [ACD/Index Name]
2-Cyano-benzo[d]thiazole
Benzo[d]thiazole-2-carbonitrile
Pyrazine, (chloromethyl)-
[2602-85-9] [RN]
2-Benzothiazolecarbonitrile (7CI,8CI,9CI)
More...

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

CCRIS 4693 [DBID]
MFCD08848199 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-45862]
    • Safety:

      20/21/22 Novochemy [NC-45862]
      20/21/36/37/39 Novochemy [NC-45862]
      GHS07; GHS09 Novochemy [NC-45862]
      H332; H403 Novochemy [NC-45862]
      Harmful/Irritant/Keep Cold SynQuest 7H70-1-2Z
      IRRITANT Matrix Scientific 039753
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-45862]
      R52/2301 Novochemy [NC-45862]
      Warning Novochemy [NC-45862]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 293.2±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 53.3±3.0 kJ/mol
Flash Point: 131.1±22.6 °C
Index of Refraction: 1.690
Molar Refractivity: 44.8±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.24
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 13.84
ACD/KOC (pH 5.5): 228.21
ACD/LogD (pH 7.4): 1.80
ACD/BCF (pH 7.4): 13.84
ACD/KOC (pH 7.4): 228.21
Polar Surface Area: 65 Å2
Polarizability: 17.8±0.5 10-24cm3
Surface Tension: 69.3±5.0 dyne/cm
Molar Volume: 117.3±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) =  1.72

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  312.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  100.33  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000187  (Modified Grain method)
    Subcooled liquid VP: 0.00101 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):  1270
       log Kow used: 1.72 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  261.39 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.61E-009  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.104E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.72  (KowWin est)
  Log Kaw used:  -6.831  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.551
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9783
   Biowin2 (Non-Linear Model)     :   0.9954
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7628  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5514  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3401
   Biowin6 (MITI Non-Linear Model):   0.2003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4544
 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):  0.135 Pa (0.00101 mm Hg)
  Log Koa (Koawin est  ): 8.551
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.23E-005 
       Octanol/air (Koa) model:  8.73E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000804 
       Mackay model           :  0.00178 
       Octanol/air (Koa) model:  0.00694 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.2360 E-12 cm3/molecule-sec
      Half-Life =     8.654 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =   103.845 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00129 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  590.9
      Log Koc:  2.772 

 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 = 0.621 (BCF = 4.181)
       log Kow used: 1.72 (estimated)

 Volatilization from Water:
    Henry LC:  3.61E-009 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.053E+005  hours   (8553 days)
    Half-Life from Model Lake : 2.239E+006  hours   (9.331E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.06  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.96  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       0.0719          208          1000       
   Water     26.3            360          1000       
   Soil      73.5            720          1000       
   Sediment  0.0719          3.24e+003    0          
     Persistence Time: 672 hr




                    

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