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Home Page Flashcards Benzyl thiocyanate C8H7NS structure - Flashcards

Benzyl thiocyanate C8H7NS structure – Flashcards

Flashcard maker : Rosa Sloan

C8H7NS structure
Molecular Formula C8H7NS
Average mass 149.213 Da
Density 1.2±0.1 g/cm3
Boiling Point 256.8±9.0 °C at 760 mmHg
Flash Point 109.1±18.7 °C
Molar Refractivity 43.7±0.3 cm3
Polarizability 17.3±0.5 10-24cm3
Surface Tension 49.0±3.0 dyne/cm
Molar Volume 129.6±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties

    • Experimental Melting Point:

      42 °C TCI T0198
      40-43 °C Alfa Aesar
      39 °C LKT Labs
      [B1656]
      38-41 °C Merck Millipore 3291, 820148
      43 °C Jean-Claude Bradley Open Melting Point Dataset 18069
      42 °C Jean-Claude Bradley Open Melting Point Dataset 6498
      40-43 °C Alfa Aesar B23902
      41.5-43 °C SynQuest 58917, 7668-1-M3
      41-42 °C FooDB FDB012606

    • Experimental Boiling Point:

      230 °C Alfa Aesar
      230 °C LKT Labs
      [B1656]
      230 °C Alfa Aesar B23902
      230-235 °C SynQuest 58917, 7668-1-M3

    • Experimental LogP:

      1.989 Vitas-M STK331791

    • Experimental Flash Point:

      110 °C Alfa Aesar
      110 °C Alfa Aesar
      110 °F (43.3333 °C)
      Alfa Aesar B23902
      113 °C SynQuest 58917, 7668-1-M3

    • Experimental Gravity:

      1.32 g/mL Alfa Aesar B23902

    • Experimental Solubility:

      Insoluble in Water, Soluble in Alcohol and Ether LKT Labs
      [B1656]
  • Predicted Physico-chemical Properties

    • Predicted Melting Point:

      39-41 °C J&K Scientific 575983
      42 °C TCI
      42 °C TCI T0198
  • Miscellaneous

    • Safety:

      20/21/22-32 Alfa Aesar B23902
      36/37 Alfa Aesar B23902
      6.1 Alfa Aesar B23902
      DANGER: POISON, irritates skin, eyes, lungs Alfa Aesar B23902
      H302 H312 H332 EUH032 LKT Labs
      [B1656]
      H302-H312-H332-EUH032 Alfa Aesar B23902
      P261-P280-P304+P340-P301+P312-P312-P501a Alfa Aesar B23902
      R20/21/22;R32 LKT Labs
      [B1656]
      Warning Alfa Aesar B23902
      Xn, T+ LKT Labs
      [B1656]
  • Gas Chromatography

    • Retention Index (Kovats):

      1389 (estimated with error: 89) NIST Spectra mainlib_231789, replib_62095, replib_132731

    • Retention Index (Normal Alkane):

      1339 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 60 C; End T: 240 C; CAS no: 3012371; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tellez, M.R.; Khan, I.A.; Kobaisy, M.; Schrader, K.K.; Dayan, F.E.; Osbrink, W., Composition of the essential oil of Lepidium meyenii (Walp.), Phytochemistry, 61, 2002, 149-155.) NIST Spectra nist ri

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

Density: 1.2±0.1 g/cm3
Boiling Point: 256.8±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 49.4±3.0 kJ/mol
Flash Point: 109.1±18.7 °C
Index of Refraction: 1.590
Molar Refractivity: 43.7±0.3 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.99
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 34.80
ACD/KOC (pH 5.5): 441.62
ACD/LogD (pH 7.4): 2.33
ACD/BCF (pH 7.4): 34.80
ACD/KOC (pH 7.4): 441.62
Polar Surface Area: 49 Å2
Polarizability: 17.3±0.5 10-24cm3
Surface Tension: 49.0±3.0 dyne/cm
Molar Volume: 129.6±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) = 2.43
 Log Kow (Exper. database match) = 1.99
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 279.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 40.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0457 (Modified Grain method)
 MP (exp database): 43 deg C
 BP (exp database): 232 deg C
 Subcooled liquid VP: 0.0666 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): 1528
 log Kow used: 1.99 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 303.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.54E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.872E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.99 (exp database)
 Log Kaw used: -3.839 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.829
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8046
 Biowin2 (Non-Linear Model) : 0.9364
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8914 (weeks )
 Biowin4 (Primary Survey Model) : 3.6374 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2536
 Biowin6 (MITI Non-Linear Model): 0.2132
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5698
 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): 8.88 Pa (0.0666 mm Hg)
 Log Koa (Koawin est ): 5.829
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.38E-007 
 Octanol/air (Koa) model: 1.66E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.22E-005 
 Mackay model : 2.7E-005 
 Octanol/air (Koa) model: 1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.1303 E-12 cm3/molecule-sec
 Half-Life = 0.882 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.581 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.96E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 333.9
 Log Koc: 2.524 

 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 = 0.832 (BCF = 6.797)
 log Kow used: 1.99 (expkow database)

 Volatilization from Water:
 Henry LC: 3.54E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 203.3 hours (8.47 days)
 Half-Life from Model Lake : 2320 hours (96.66 days)

 Removal In Wastewater Treatment:
 Total removal: 2.43 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.14 percent
 Total to Air: 0.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.9 21.2 1000 
 Water 31.5 360 1000 
 Soil 66.5 720 1000 
 Sediment 0.11 3.24e+003 0 
 Persistence Time: 421 hr


 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 2.43
 Log Kow (Exper. database match) = 1.99
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 279.17 (Adapted Stein & Brown method)
 Melting Pt (deg C): 40.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0457 (Modified Grain method)
 MP (exp database): 43 deg C
 BP (exp database): 232 deg C
 Subcooled liquid VP: 0.0666 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): 1528
 log Kow used: 1.99 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 303.36 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.54E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.872E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.99 (exp database)
 Log Kaw used: -3.839 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.829
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8046
 Biowin2 (Non-Linear Model) : 0.9364
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8914 (weeks )
 Biowin4 (Primary Survey Model) : 3.6374 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2536
 Biowin6 (MITI Non-Linear Model): 0.2132
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5698
 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): 8.88 Pa (0.0666 mm Hg)
 Log Koa (Koawin est ): 5.829
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.38E-007 
 Octanol/air (Koa) model: 1.66E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.22E-005 
 Mackay model : 2.7E-005 
 Octanol/air (Koa) model: 1.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.1303 E-12 cm3/molecule-sec
 Half-Life = 0.882 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.581 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.96E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 333.9
 Log Koc: 2.524 

 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 = 0.832 (BCF = 6.797)
 log Kow used: 1.99 (expkow database)

 Volatilization from Water:
 Henry LC: 3.54E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 203.3 hours (8.47 days)
 Half-Life from Model Lake : 2320 hours (96.66 days)

 Removal In Wastewater Treatment:
 Total removal: 2.43 percent
 Total biodegradation: 0.10 percent
 Total sludge adsorption: 2.14 percent
 Total to Air: 0.20 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.9 21.2 1000 
 Water 31.5 360 1000 
 Soil 66.5 720 1000 
 Sediment 0.11 3.24e+003 0 
 Persistence Time: 421 hr

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