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ChemSpider 2D Image | 4-Isothiocyanatobenzenethiol | C7H5NS2

4-Isothiocyanatobenzenethiol

  • Molecular FormulaC7H5NS2
  • Average mass167.251 Da
  • Monoisotopic mass166.986343 Da
  • ChemSpider ID14116675

More details:

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

4-Isothiocyanatobenzenethiol [ACD/IUPAC Name]
4-Isothiocyanatobenzènethiol [French] [ACD/IUPAC Name]
4-Isothiocyanatobenzolthiol [German] [ACD/IUPAC Name]
Benzenethiol, 4-isothiocyanato- [ACD/Index Name]
42901-86-0 [RN]
4-Isothiocyanatobenzene-1-thiol

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

Density: 1.2±0.0 g/cm3
Boiling Point: 292.1±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.0 mmHg at 25°C
Enthalpy of Vaporization: 51.0±0.0 kJ/mol
Flash Point: 130.5±0.0 °C
Index of Refraction: 1.640
Molar Refractivity: 50.0±0.0 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.44
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 181.24
ACD/KOC (pH 5.5): 1324.26
ACD/LogD (pH 7.4): 2.00
ACD/BCF (pH 7.4): 8.84
ACD/KOC (pH 7.4): 64.55
Polar Surface Area: 83 Å2
Polarizability: 19.8±0.0 10-24cm3
Surface Tension: 39.3±0.0 dyne/cm
Molar Volume: 138.6±0.0 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) =  4.02

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  282.07  (Adapted Stein & Brown method)
    Melting Pt (deg C):  58.52  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00246  (Modified Grain method)
    Subcooled liquid VP: 0.00503 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):  23.26
       log Kow used: 4.02 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  19.289 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.57E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.327E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.02  (KowWin est)
  Log Kaw used:  -2.509  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.529
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6679
   Biowin2 (Non-Linear Model)     :   0.6534
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8296  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2475
   Biowin6 (MITI Non-Linear Model):   0.1392
 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):  0.671 Pa (0.00503 mm Hg)
  Log Koa (Koawin est  ): 6.529
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.47E-006 
       Octanol/air (Koa) model:  8.3E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000162 
       Mackay model           :  0.000358 
       Octanol/air (Koa) model:  6.64E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.4165 E-12 cm3/molecule-sec
      Half-Life =     0.861 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.337 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00026 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  122.8
      Log Koc:  2.089 

 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 = 2.397 (BCF = 249.6)
       log Kow used: 4.02 (estimated)

 Volatilization from Water:
    Henry LC:  7.57E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.32  hours
    Half-Life from Model Lake :      231.9  hours   (9.664 days)

 Removal In Wastewater Treatment:
    Total removal:              33.16  percent
    Total biodegradation:        0.32  percent
    Total sludge adsorption:    30.22  percent
    Total to Air:                2.62  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.92            20.7         1000       
   Water     20.6            360          1000       
   Soil      74.7            720          1000       
   Sediment  2.75            3.24e+003    0          
     Persistence Time: 462 hr

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