ChemSpider 2D Image | [2-Isothiocyanato(2-~14~C)ethyl]benzene | C814CH9NS

[2-Isothiocyanato(2-14C)ethyl]benzene

  • Molecular FormulaC814CH9NS
  • Average mass165.232 Da
  • Monoisotopic mass165.048813 Da
  • ChemSpider ID8972425

  • Non-standard isotope - Non-standard isotope

More details:

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

[2-Isothiocyanato(2-14C)ethyl]benzene [ACD/IUPAC Name]
[2-Isothiocyanato(2-14C)éthyl]benzène [French] [ACD/IUPAC Name]
[2-Isothiocyanato(2-14C)ethyl]benzol [German] [ACD/IUPAC Name]
Benzene, (2-isothiocyanatoethyl-2-14C)- [ACD/Index Name]

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

Density: 1.0±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.552
Molar Refractivity: 51.9±0.5 cm3
#H bond acceptors:
#H bond donors:
#Freely Rotating Bonds:
#Rule of 5 Violations:
ACD/LogP:
ACD/LogD (pH 5.5):
ACD/BCF (pH 5.5):
ACD/KOC (pH 5.5):
ACD/LogD (pH 7.4):
ACD/BCF (pH 7.4):
ACD/KOC (pH 7.4):
Polar Surface Area:
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) =  3.50
    Log Kow (Exper. database match) =  3.47
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  260.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  39.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0113  (Modified Grain method)
    BP  (exp database):  139-140 @ 11 mm Hg deg C
    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):  71.96
       log Kow used: 3.47 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  110 mg/L (20 deg C)
        Exper. Ref:  BEILSTEIN

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  34.626 mg/L
    Wat Sol (Exper. database match) =  110.00
       Exper. Ref:  BEILSTEIN

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

 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]:  3.373E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.47  (exp database)
  Log Kaw used:  -1.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.336
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8526
   Biowin2 (Non-Linear Model)     :   0.9555
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7856  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5486  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2613
   Biowin6 (MITI Non-Linear Model):   0.2173
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.4813
 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  ): 5.336
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.49E-006 
       Octanol/air (Koa) model:  5.32E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.38E-005 
       Mackay model           :  0.000119 
       Octanol/air (Koa) model:  4.26E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   7.1427 E-12 cm3/molecule-sec
      Half-Life =     1.497 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    17.970 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    :  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 = 1.972 (BCF = 93.73)
       log Kow used: 3.47 (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:              23.38  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:    11.44  percent
    Total to Air:               11.78  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.68            35.9         1000       
   Water     18.3            360          1000       
   Soil      77.2            720          1000       
   Sediment  0.764           3.24e+003    0          
     Persistence Time: 424 hr

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