ChemSpider 2D Image | Phenyl isothiocyanate | C7H5NS

Phenyl isothiocyanate

  • Molecular FormulaC7H5NS
  • Average mass135.186 Da
  • Monoisotopic mass135.014267 Da
  • ChemSpider ID7390

More details:



Featured data source



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

103-72-0 [RN]
203-138-1 [EINECS]
Benzene, isothiocyanato- [ACD/Index Name]
benzenisothiocyanate
Edman Reagent
Fenylisothiokyanat [Czech]
Isothiocyanatobenzene [ACD/IUPAC Name]
Isothiocyanatobenzène [French] [ACD/IUPAC Name]
Isothiocyanatobenzol [German] [ACD/IUPAC Name]
isothiocyanic acid phenyl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0D58F84LSU [DBID]
UNII:0D58F84LSU [DBID]
139742_ALDRICH [DBID]
317861_ALDRICH [DBID]
78780_FLUKA [DBID]
78787_FLUKA [DBID]
AI3-09310 [DBID]
BRN 0471392 [DBID]
CCRIS 3144 [DBID]
MFCD00004798 [DBID]
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  • 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 [P2513]
      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 [P2513]
      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 [P2513]
      Toxic/Corrosive/Lachrymatory/Moisture Sensitive/Store under Argon/Keep Cold SynQuest 69851, 7668-1-X1
    • Chemical Class:

      An isothiocyanate having a phenyl group attached to the nitrogen; used for amino acid sequencing in the Edman degradation. ChEBI CHEBI:85103
  • 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)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  130.94 mg/L
    Wat Sol (Exper. database match) =  89.90
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 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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