ChemSpider 2D Image | 1-Isopropyl-3-isothiocyanatobenzene | C10H11NS

1-Isopropyl-3-isothiocyanatobenzene

  • Molecular FormulaC10H11NS
  • Average mass177.266 Da
  • Monoisotopic mass177.061218 Da
  • ChemSpider ID10783667

More details:

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

1-Isopropyl-3-isothiocyanatobenzene [ACD/IUPAC Name]
1-Isopropyl-3-isothiocyanatobenzène [French] [ACD/IUPAC Name]
1-Isopropyl-3-isothiocyanatobenzol [German] [ACD/IUPAC Name]
Benzene, 1-isothiocyanato-3-(1-methylethyl)- [ACD/Index Name]
1-isothiocyanato-3-(propan-2-yl)benzene
1-isothiocyanato-3-propan-2-ylbenzene
611226-39-2 [RN]
benzene, 1-isothiocyanato-3-(1-methylethyl)
MFCD11193565 [MDL number]

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

    Density: 1.0±0.1 g/cm3
    Boiling Point: 267.0±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: 116.7±29.3 °C
    Index of Refraction: 1.548
    Molar Refractivity: 56.1±0.5 cm3
    #H bond acceptors: 1
    #H bond donors: 0
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.58
    ACD/LogD (pH 5.5): 4.14
    ACD/BCF (pH 5.5): 822.56
    ACD/KOC (pH 5.5): 4248.92
    ACD/LogD (pH 7.4): 4.14
    ACD/BCF (pH 7.4): 822.56
    ACD/KOC (pH 7.4): 4248.92
    Polar Surface Area: 44 Å2
    Polarizability: 22.2±0.5 10-24cm3
    Surface Tension: 31.7±7.0 dyne/cm
    Molar Volume: 176.6±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) =  4.79

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  267.62  (Adapted Stein & Brown method)
    Melting Pt (deg C):  45.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00696  (Modified Grain method)
    Subcooled liquid VP: 0.0107 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):  4.645
       log Kow used: 4.79 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.2378 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-003  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.495E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.79  (KowWin est)
  Log Kaw used:  -1.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.997
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7178
   Biowin2 (Non-Linear Model)     :   0.7443
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7326  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.5235  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2087
   Biowin6 (MITI Non-Linear Model):   0.1406
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2139
 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):  1.43 Pa (0.0107 mm Hg)
  Log Koa (Koawin est  ): 5.997
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.1E-006 
       Octanol/air (Koa) model:  2.44E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.59E-005 
       Mackay model           :  0.000168 
       Octanol/air (Koa) model:  1.95E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.1866 E-12 cm3/molecule-sec
      Half-Life =     2.062 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    24.747 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000122 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  374.5
      Log Koc:  2.573 

 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 = 2.985 (BCF = 966.4)
       log Kow used: 4.79 (estimated)

 Volatilization from Water:
    Henry LC:  0.00152 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.871  hours
    Half-Life from Model Lake :      132.1  hours   (5.502 days)

 Removal In Wastewater Treatment:
    Total removal:              76.34  percent
    Total biodegradation:        0.52  percent
    Total sludge adsorption:    63.53  percent
    Total to Air:               12.29  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2               49.5         1000       
   Water     7.85            900          1000       
   Soil      78.8            1.8e+003     1000       
   Sediment  11.3            8.1e+003     0          
     Persistence Time: 1.07e+003 hr

    Click to predict properties on the Chemicalize site


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