Phenyl isothiocyanate C7H5NS structure

C7H5NS structure
Molecular Formula C7H5NS
Average mass 135.186 Da
Density 1.0±0.1 g/cm3
Boiling Point 221.0±9.0 °C at 760 mmHg
Flash Point 87.8±0.0 °C
Molar Refractivity 42.6±0.5 cm3
Polarizability 16.9±0.5 10-24cm3
Surface Tension 36.2±7.0 dyne/cm
Molar Volume 129.8±7.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20-23-26-36/37/39-45-57 Alfa Aesar A11596
      23/24/25-34-42/43-50/53 Alfa Aesar A11596
      23-26-36/37/39-45-60-61 Alfa Aesar A11596
      25-34-42/43-50/53 Alfa Aesar A11596
      6.1 Alfa Aesar A11596
      C, Repr., T LKT Labs
      Danger Alfa Aesar A11596
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A11596
      DANGER: POISON, CORROSIVE, burns eyes, skin, lungs Alfa Aesar A11596
      H301 H311 H331 H361d H334 H317 H314 LKT Labs
      H301-H334-H314-H400-H410-H317 Alfa Aesar A11596
      P260-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501a Alfa Aesar A11596
      R23/24/25;R34;R42/43;R63 LKT Labs
      Toxic/Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 69851, 7668-1-X1
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1163 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103720; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Encyclopedia of Chromatography. Derivatization of Amines, Amino Acids, Amides and Imides for GC Analysis, Marcel Dekker, Inc, New York – Basel, 2001, 224.) NIST Spectra nist ri
      1138 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 1.83 m; Column type: Packed; Heat rate: 10 K/min; Start T: 50 C; End T: 350 C; CAS no: 103720; Active phase: UCW-98; Carrier gas: N2; Substrate: Diatoport (80-100 mesh); Data type: Normal alkane RI; Authors: Komanova, E.; Knoppova, V.; Koman, V.; Malinova, A., The gas chromatography of isothiocyanates and 3-substituted rhodanines, J. Chromatogr., 62, 1971, 132-134.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 221.0±9.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.4 mmHg at 25°C
Enthalpy of Vaporization: 43.9±3.0 kJ/mol
Flash Point: 87.8±0.0 °C
Index of Refraction: 1.571
Molar Refractivity: 42.6±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.24
ACD/LogD (pH 5.5): 3.25
ACD/BCF (pH 5.5): 173.85
ACD/KOC (pH 5.5): 1396.77
ACD/LogD (pH 7.4): 3.25
ACD/BCF (pH 7.4): 173.85
ACD/KOC (pH 7.4): 1396.77
Polar Surface Area: 44 Å2
Polarizability: 16.9±0.5 10-24cm3
Surface Tension: 36.2±7.0 dyne/cm
Molar Volume: 129.8±7.0 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) = 3.33
 Log Kow (Exper. database match) = 3.28
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 225.33 (Adapted Stein & Brown method)
 Melting Pt (deg C): 17.46 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.125 (Mean VP of Antoine & Grain methods)
 MP (exp database): -21 deg C
 BP (exp database): 221 deg C
 VP (exp database): 1.50E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 138.6
 log Kow used: 3.28 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 89.9 mg/L (25 deg C)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 130.94 mg/L
 Wat Sol (Exper. database match) = 89.90

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 7.81E-004 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.97E-03 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.604E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.28 (exp database)
 Log Kaw used: -0.916 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.196
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8113
 Biowin2 (Non-Linear Model) : 0.9473
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9224 (weeks )
 Biowin4 (Primary Survey Model) : 3.6576 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3511
 Biowin6 (MITI Non-Linear Model): 0.3151
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5771
 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): 200 Pa (1.5 mm Hg)
 Log Koa (Koawin est ): 4.196
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.5E-008 
 Octanol/air (Koa) model: 3.85E-009 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 5.42E-007 
 Mackay model : 1.2E-006 
 Octanol/air (Koa) model: 3.08E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.1389 E-12 cm3/molecule-sec
 Half-Life = 5.001 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 60.007 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 8.71E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 75.83
 Log Koc: 1.880 

 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 = 1.826 (BCF = 66.93)
 log Kow used: 3.28 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00297 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.416 hours
 Half-Life from Model Lake : 112.9 hours (4.706 days)

 Removal In Wastewater Treatment:
 Total removal: 56.97 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 6.45 percent
 Total to Air: 50.43 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 12.4 120 1000 
 Water 20.6 360 1000 
 Soil 66.3 720 1000 
 Sediment 0.59 3.24e+003 0 
 Persistence Time: 312 hr


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