ChemSpider 2D Image | DL-Methylbenzylisothiocyanate | C9H9NS


  • Molecular FormulaC9H9NS
  • Average mass163.240 Da
  • Monoisotopic mass163.045563 Da
  • ChemSpider ID19363

More details:

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

(1-Isothiocyanatoethyl)benzene [ACD/IUPAC Name]
(1-Isothiocyanatoéthyl)benzène [French] [ACD/IUPAC Name]
(1-Isothiocyanatoethyl)benzol [German] [ACD/IUPAC Name]
24277-44-9 [RN]
32393-32-1 [RN]
Benzene, (1-isothiocyanatoethyl)- [ACD/Index Name]
DL-α-Methylbenzyl isothiocyanate
DL-α-Methylbenzyl isothiocyanate

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

MFCD00022061 [DBID]
NSC 221236 [DBID]
NSC221236 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      20/21/22-34 Alfa Aesar B20011
      26-36/37/39-45 Alfa Aesar B20011
      34-20/21/22 LKT Labs [M1776] , [M1777] , [M1778]
      8 Alfa Aesar B20011
      C, Xn LKT Labs [M1776] , [M1777] , [M1778]
      Danger Alfa Aesar B20011
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar B20011
      H302 H312 H332 H314 LKT Labs [M1776] , [M1777] , [M1778]
      H314-H302-H312-H332 Alfa Aesar B20011
      H331-H302-H312-H314-H318 LKT Labs [M1776] , [M1777] , [M1778]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar B20011
      UN2922 LKT Labs [M1776] , [M1777] , [M1778]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar B20011

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

Density: 1.0±0.1 g/cm3
Boiling Point: 246.4±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 46.4±3.0 kJ/mol
Flash Point: 102.3±26.5 °C
Index of Refraction: 1.554
Molar Refractivity: 51.7±0.5 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 3.36
ACD/LogD (pH 5.5): 3.49
ACD/BCF (pH 5.5): 264.94
ACD/KOC (pH 5.5): 1888.42
ACD/LogD (pH 7.4): 3.49
ACD/BCF (pH 7.4): 264.94
ACD/KOC (pH 7.4): 1888.42
Polar Surface Area: 44 Å2
Polarizability: 20.5±0.5 10-24cm3
Surface Tension: 33.5±7.0 dyne/cm
Molar Volume: 161.3±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) =  3.43
    Log Kow (Exper. database match) =  3.46
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  250.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.61  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0239  (Modified Grain method)
    Subcooled liquid VP: 0.0258 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):  73.38
       log Kow used: 3.46 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58.03 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.996E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.46  (exp database)
  Log Kaw used:  -1.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.326
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7979
   Biowin2 (Non-Linear Model)     :   0.9234
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8604  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6171  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2583
   Biowin6 (MITI Non-Linear Model):   0.2134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5306
 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):  3.44 Pa (0.0258 mm Hg)
  Log Koa (Koawin est  ): 5.326
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.72E-007 
       Octanol/air (Koa) model:  5.2E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.15E-005 
       Mackay model           :  6.98E-005 
       Octanol/air (Koa) model:  4.16E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   6.7332 E-12 cm3/molecule-sec
      Half-Life =     1.589 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.062 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 5.06E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  231.2
      Log Koc:  2.364 

 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 = 1.964 (BCF = 92.09)
       log Kow used: 3.46 (expkow database)

 Volatilization from Water:
    Henry LC:  0.000333 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       3.55  hours
    Half-Life from Model Lake :      145.9  hours   (6.078 days)

 Removal In Wastewater Treatment:
    Total removal:              23.20  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.23  percent
    Total to Air:               11.81  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.83            38.1         1000       
   Water     18.3            360          1000       
   Soil      77.1            720          1000       
   Sediment  0.749           3.24e+003    0          
     Persistence Time: 424 hr


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