ChemSpider 2D Image | 5-Isothiocyanatoindane | C9H9NS2

5-Isothiocyanatoindane

  • Molecular FormulaC9H9NS2
  • Average mass195.305 Da
  • Monoisotopic mass195.017639 Da
  • ChemSpider ID21331892

More details:

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

[4-(Methylthio)phenyl]methyl thiocyanate
4-(Methylsulfanyl)benzyl thiocyanate [ACD/IUPAC Name]
4-(Methylsulfanyl)benzylthiocyanat [German] [ACD/IUPAC Name]
4-(Methylthio)benzyl thiocyanate
5-Isothiocyanatoindane [ACD/IUPAC Name]
NCS1R DS1
p-(Methylthio)benzyl thiocyanate
Thiocyanate de 4-(méthylsulfanyl)benzyle [French] [ACD/IUPAC Name]
Thiocyanic acid, [4-(methylthio)phenyl]methyl ester [ACD/Index Name]
(4-methylsulfanylphenyl)methyl thiocyanate
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 334.4±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.7±3.0 kJ/mol
Flash Point: 156.0±23.2 °C
Index of Refraction: 1.621
Molar Refractivity: 56.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.47
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 67.88
ACD/KOC (pH 5.5): 712.46
ACD/LogD (pH 7.4): 2.71
ACD/BCF (pH 7.4): 67.88
ACD/KOC (pH 7.4): 712.46
Polar Surface Area: 74 Å2
Polarizability: 22.4±0.5 10-24cm3
Surface Tension: 54.0±5.0 dyne/cm
Molar Volume: 160.9±5.0 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) =  3.03

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  333.94  (Adapted Stein & Brown method)
    Melting Pt (deg C):  86.04  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  8.21E-005  (Modified Grain method)
    Subcooled liquid VP: 0.000316 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):  118.5
       log Kow used: 3.03 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.624 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.03E-007  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.780E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.03  (KowWin est)
  Log Kaw used:  -5.376  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  8.406
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6546
   Biowin2 (Non-Linear Model)     :   0.5586
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7676  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5660  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1087
   Biowin6 (MITI Non-Linear Model):   0.0608
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3675
 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):  0.0421 Pa (0.000316 mm Hg)
  Log Koa (Koawin est  ): 8.406
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.12E-005 
       Octanol/air (Koa) model:  6.25E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00257 
       Mackay model           :  0.00566 
       Octanol/air (Koa) model:  0.00498 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  23.6611 E-12 cm3/molecule-sec
      Half-Life =     0.452 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.425 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00411 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1045
      Log Koc:  3.019 

 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 = 1.636 (BCF = 43.3)
       log Kow used: 3.03 (estimated)

 Volatilization from Water:
    Henry LC:  1.03E-007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       7945  hours   (331.1 days)
    Half-Life from Model Lake : 8.679E+004  hours   (3616 days)

 Removal In Wastewater Treatment:
    Total removal:               5.96  percent
    Total biodegradation:        0.13  percent
    Total sludge adsorption:     5.83  percent
    Total to Air:                0.01  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.622           10.8         1000       
   Water     22.3            360          1000       
   Soil      76.7            720          1000       
   Sediment  0.394           3.24e+003    0          
     Persistence Time: 541 hr

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