ChemSpider 2D Image | Phenyl thiocyanate | C7H5NS

Phenyl thiocyanate

  • Molecular FormulaC7H5NS
  • Average mass135.186 Da
  • Monoisotopic mass135.014267 Da
  • ChemSpider ID20074

More details:

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

5285-87-0 [RN]
Phenyl thiocyanate [ACD/IUPAC Name]
Phenylthiocyanat [German] [ACD/IUPAC Name]
Thiocyanate de phényle [French] [ACD/IUPAC Name]
Thiocyanic acid, phenyl ester [ACD/Index Name]
(phenylsulfanyl)formonitrile
103-72-0 [RN]
4-06-00-01536 [Beilstein]
MFCD00040189 [MDL number]
PHENYLISOTHIOCYANATE
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BRN 1858906 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 232.5±9.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.9±3.0 kJ/mol
Flash Point: 94.4±18.7 °C
Index of Refraction: 1.605
Molar Refractivity: 39.3±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.54
ACD/LogD (pH 5.5): 2.24
ACD/BCF (pH 5.5): 29.68
ACD/KOC (pH 5.5): 394.06
ACD/LogD (pH 7.4): 2.24
ACD/BCF (pH 7.4): 29.68
ACD/KOC (pH 7.4): 394.06
Polar Surface Area: 49 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 51.2±5.0 dyne/cm
Molar Volume: 114.2±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) =  2.40
    Log Kow (Exper. database match) =  2.54
       Exper. Ref:  Hansch,C & Leo,A (1985)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  262.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  30.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.058  (Modified Grain method)
    BP  (exp database):  232.5 deg C
    Subcooled liquid VP: 0.065 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):  593.8
       log Kow used: 2.54 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  448.16 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.76E-006  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.737E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.54  (exp database)
  Log Kaw used:  -3.446  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.986
      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):  8.67 Pa (0.065 mm Hg)
  Log Koa (Koawin est  ): 5.986
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.46E-007 
       Octanol/air (Koa) model:  2.38E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.25E-005 
       Mackay model           :  2.77E-005 
       Octanol/air (Koa) model:  1.9E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9016 E-12 cm3/molecule-sec
      Half-Life =    11.864 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.01E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  181
      Log Koc:  2.258 

 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 = 1.256 (BCF = 18.02)
       log Kow used: 2.54 (expkow database)

 Volatilization from Water:
    Henry LC:  8.76E-006 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      78.89  hours   (3.287 days)
    Half-Life from Model Lake :      958.2  hours   (39.92 days)

 Removal In Wastewater Treatment:
    Total removal:               3.69  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     3.10  percent
    Total to Air:                0.48  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       5.6             285          1000       
   Water     25.8            360          1000       
   Soil      68.4            720          1000       
   Sediment  0.192           3.24e+003    0          
     Persistence Time: 474 hr

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