ChemSpider 2D Image | 1-Ethoxy-4-isothiocyanatobenzene | C9H9NOS

1-Ethoxy-4-isothiocyanatobenzene

  • Molecular FormulaC9H9NOS
  • Average mass179.239 Da
  • Monoisotopic mass179.040482 Da
  • ChemSpider ID69452

More details:

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

1-Ethoxy-4-isothiocyanatobenzene [ACD/IUPAC Name]
1-Éthoxy-4-isothiocyanatobenzène [French] [ACD/IUPAC Name]
1-Ethoxy-4-isothiocyanatobenzol [German] [ACD/IUPAC Name]
3460-49-9 [RN]
Benzene, 1-ethoxy-4-isothiocyanato- [ACD/Index Name]
Ethyl 4-isothiocyanatophenyl ether
[3460-49-9] [RN]
1-Ethoxy-4-isothiocyanato-benzene
1-Ethoxy-4-isothiocyanatobenzene, 4-Isothiocyanatophenetole, Ethyl 4-isothiocyanatophenyl ether
1-Ethoxy-4-isothiocyanatobenzene; 4-Isothiocyanatophenetole; Ethyl 4-isothiocyanatophenyl ether
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CCRIS 4693 [DBID]
MFCD00041096 [DBID]
NSC108217 [DBID]
ZINC00164741 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      20/21/22-34 Alfa Aesar A18902
      26-36/37/39-45 Alfa Aesar A18902
      8 Alfa Aesar A18902
      Danger Alfa Aesar A18902
      DANGER: CORROSIVE, POISON, burns skin and eyes Alfa Aesar A18902
      DANGER: CORROSIVE, POISON, irritates skin and eyes Alfa Aesar A18902
      H314-H302-H312-H332 Alfa Aesar A18902
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar A18902
  • Gas Chromatography

    • Retention Index (Normal Alkane):

      1527 (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: 3460499; 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, version: 14.00

Density: 1.1±0.1 g/cm3
Boiling Point: 288.7±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 50.7±3.0 kJ/mol
Flash Point: 128.4±22.6 °C
Index of Refraction: 1.545
Molar Refractivity: 53.1±0.5 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.12
ACD/LogD (pH 5.5): 3.72
ACD/BCF (pH 5.5): 398.27
ACD/KOC (pH 5.5): 2528.21
ACD/LogD (pH 7.4): 3.72
ACD/BCF (pH 7.4): 398.27
ACD/KOC (pH 7.4): 2528.21
Polar Surface Area: 54 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 34.6±7.0 dyne/cm
Molar Volume: 167.9±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) =  3.90

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  278.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  61.50  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00284  (Modified Grain method)
    Subcooled liquid VP: 0.00621 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):  25.84
       log Kow used: 3.90 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  23.722 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.13E-005  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.592E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.90  (KowWin est)
  Log Kaw used:  -2.601  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.501
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7941
   Biowin2 (Non-Linear Model)     :   0.9377
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7450  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6663  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4568
   Biowin6 (MITI Non-Linear Model):   0.4021
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.5788
 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):  0.828 Pa (0.00621 mm Hg)
  Log Koa (Koawin est  ): 6.501
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.62E-006 
       Octanol/air (Koa) model:  7.78E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000131 
       Mackay model           :  0.00029 
       Octanol/air (Koa) model:  6.22E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  29.7630 E-12 cm3/molecule-sec
      Half-Life =     0.359 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.312 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00021 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  99.55
      Log Koc:  1.998 

 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 = 2.304 (BCF = 201.6)
       log Kow used: 3.90 (estimated)

 Volatilization from Water:
    Henry LC:  6.13E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.15  hours
    Half-Life from Model Lake :      266.7  hours   (11.11 days)

 Removal In Wastewater Treatment:
    Total removal:              27.73  percent
    Total biodegradation:        0.28  percent
    Total sludge adsorption:    25.11  percent
    Total to Air:                2.34  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.438           8.63         1000       
   Water     14.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  2.67            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

Click to predict properties on the Chemicalize site


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