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Search term: MF = 'C_{9}H_{9}NS'

ChemSpider 2D Image | 1-Ethyl-3-isothiocyanatobenzene | C9H9NS

1-Ethyl-3-isothiocyanatobenzene

  • Molecular FormulaC9H9NS
  • Average mass163.240 Da
  • Monoisotopic mass163.045563 Da
  • ChemSpider ID123920

More details:






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

1-Ethyl-3-isothiocyanatobenzene [ACD/IUPAC Name]
1-Éthyl-3-isothiocyanatobenzène [French] [ACD/IUPAC Name]
1-Ethyl-3-isothiocyanatobenzol [German] [ACD/IUPAC Name]
Benzene, 1-ethyl-3-isothiocyanato- [ACD/Index Name]
[19241-20-4]
19144-20-8 [RN]
19241-20-4 [RN]
3-Ethylphenyl isothiocyanate
3-ETHYLPHENYLISOTHIOCYANATE
Benzene,1-ethyl-3-isothiocyanato-

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

MFCD00041084 [DBID]
ZINC02390092 [DBID]
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      115-116 ° / 7 mm (284.6482-286.0456 °C / 760 mmHg) Matrix Scientific
      115-116 °C / 7 mm (284.6482-286.0456 °C / 760 mmHg) Matrix Scientific 003211
      116 °C / 7 mm (286.0456 °C / 760 mmHg) Oakwood [008971]
      116 °C / 7 mm (286.0456 °C / 760 mmHg) LabNetwork LN00116062
    • Experimental Density:

      1.07 g/l Matrix Scientific
      1.07 g/mL Matrix Scientific 003211
      1.07 g/mL Oakwood [008971]
      1.07 g/mL Fluorochem
      1.07 g/l Fluorochem 008971
  • Miscellaneous
    • Safety:

      REFRIGERATE, LACHRYMATOR, TOXIC Matrix Scientific 003211

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

Density: 1.0±0.1 g/cm3
Boiling Point: 267.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 48.5±3.0 kJ/mol
Flash Point: 116.8±29.3 °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: 4.23
ACD/LogD (pH 5.5): 3.77
ACD/BCF (pH 5.5): 428.00
ACD/KOC (pH 5.5): 2661.90
ACD/LogD (pH 7.4): 3.77
ACD/BCF (pH 7.4): 428.00
ACD/KOC (pH 7.4): 2661.90
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) =  4.37

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00985  (Modified Grain method)
    Subcooled liquid VP: 0.0151 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):  12.3
       log Kow used: 4.37 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  13.696 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.720E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.37  (KowWin est)
  Log Kaw used:  -1.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.702
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7245
   Biowin2 (Non-Linear Model)     :   0.7804
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7636  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5437  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2041
   Biowin6 (MITI Non-Linear Model):   0.1405
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2530
 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):  2.01 Pa (0.0151 mm Hg)
  Log Koa (Koawin est  ): 5.702
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  1.24E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  9.89E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.1513 E-12 cm3/molecule-sec
      Half-Life =     2.577 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    30.919 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 8.65E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  237.3
      Log Koc:  2.375 

 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 = 2.664 (BCF = 460.9)
       log Kow used: 4.37 (estimated)

 Volatilization from Water:
    Henry LC:  0.00114 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       1.96  hours
    Half-Life from Model Lake :      128.5  hours   (5.355 days)

 Removal In Wastewater Treatment:
    Total removal:              61.24  percent
    Total biodegradation:        0.38  percent
    Total sludge adsorption:    43.77  percent
    Total to Air:               17.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.99            61.8         1000       
   Water     14.9            360          1000       
   Soil      75.8            720          1000       
   Sediment  4.29            3.24e+003    0          
     Persistence Time: 448 hr




                    

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