ChemSpider 2D Image | 1-(2-Isothiocyanatoethyl)cyclohexene | C9H13NS

1-(2-Isothiocyanatoethyl)cyclohexene

  • Molecular FormulaC9H13NS
  • Average mass167.271 Da
  • Monoisotopic mass167.076874 Da
  • ChemSpider ID2017565

More details:

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

1-(2-isothiocyanatoethyl)cyclohex-1-ene
1-(2-Isothiocyanatoethyl)cyclohexen [German] [ACD/IUPAC Name]
1-(2-Isothiocyanatoethyl)cyclohexene [ACD/IUPAC Name]
1-(2-Isothiocyanatoéthyl)cyclohexène [French] [ACD/IUPAC Name]
149488-89-1 [RN]
2-cyclohex-1-enylethyl isothiocyanate
Cyclohexene, 1-(2-isothiocyanatoethyl)- [ACD/Index Name]
1-(2-Isothiocyanato-ethyl)-cyclohexene
1-[2-(Isothiocyanato)ethyl]cyclohex-1-ene
2-(1-Cyclohexen-1-yl)ethylisothiocyanate
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

ZINC04289069 [DBID]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 262.6±19.0 °C at 760 mmHg
    Vapour Pressure: 0.0±0.5 mmHg at 25°C
    Enthalpy of Vaporization: 48.0±3.0 kJ/mol
    Flash Point: 113.6±29.3 °C
    Index of Refraction: 1.552
    Molar Refractivity: 51.9±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 3.86
    ACD/LogD (pH 5.5): 4.00
    ACD/BCF (pH 5.5): 646.86
    ACD/KOC (pH 5.5): 3577.49
    ACD/LogD (pH 7.4): 4.00
    ACD/BCF (pH 7.4): 646.86
    ACD/KOC (pH 7.4): 3577.49
    Polar Surface Area: 44 Å2
    Polarizability: 20.6±0.5 10-24cm3
    Surface Tension: 35.4±7.0 dyne/cm
    Molar Volume: 162.2±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) =  4.47

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  252.89  (Adapted Stein & Brown method)
    Melting Pt (deg C):  36.02  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0183  (Modified Grain method)
    Subcooled liquid VP: 0.0229 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):  9.714
       log Kow used: 4.47 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  52.087 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.146E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.47  (KowWin est)
  Log Kaw used:  -0.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.846
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6679
   Biowin2 (Non-Linear Model)     :   0.6533
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8295  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6064  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3984
   Biowin6 (MITI Non-Linear Model):   0.3847
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3345
 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):  3.05 Pa (0.0229 mm Hg)
  Log Koa (Koawin est  ): 4.846
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.83E-007 
       Octanol/air (Koa) model:  1.72E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.55E-005 
       Mackay model           :  7.86E-005 
       Octanol/air (Koa) model:  1.38E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  94.3214 E-12 cm3/molecule-sec
      Half-Life =     0.113 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.361 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 5.7E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  257.9
      Log Koc:  2.412 

 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 = 2.739 (BCF = 548.4)
       log Kow used: 4.47 (estimated)

 Volatilization from Water:
    Henry LC:  0.0103 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.393  hours
    Half-Life from Model Lake :      123.6  hours   (5.152 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.22  percent
    Total sludge adsorption:    38.59  percent
    Total to Air:               47.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.101           0.518        1000       
   Water     16              360          1000       
   Soil      78.1            720          1000       
   Sediment  5.74            3.24e+003    0          
     Persistence Time: 385 hr

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