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Search term: MF = 'C_{9}H_{9}NS'

ChemSpider 2D Image | [4-(Methylsulfanyl)phenyl]acetonitrile | C9H9NS

[4-(Methylsulfanyl)phenyl]acetonitrile

  • Molecular FormulaC9H9NS
  • Average mass163.240 Da
  • Monoisotopic mass163.045563 Da
  • ChemSpider ID2040834

More details:






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

[4-(Methylsulfanyl)phenyl]acetonitril [German] [ACD/IUPAC Name]
[4-(Methylsulfanyl)phenyl]acetonitrile [ACD/IUPAC Name]
[4-(Méthylsulfanyl)phényl]acétonitrile [French] [ACD/IUPAC Name]
Benzeneacetonitrile, 4-(methylthio)- [ACD/Index Name]
[38746-92-8]
2-(4-(methylthio)phenyl)acetonitrile
2-(4-methylsulfanylphenyl)acetonitrile
2-(4-methylthiophenyl)ethanenitrile
2-[4-(methylsulfanyl)phenyl]acetonitrile
21382-98-9 [RN]
More...

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

MFCD01310834 [DBID]
ZINC02574343 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 300.1±25.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.0±3.0 kJ/mol
Flash Point: 135.3±23.2 °C
Index of Refraction: 1.576
Molar Refractivity: 48.6±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 1.93
ACD/LogD (pH 5.5): 2.12
ACD/BCF (pH 5.5): 24.18
ACD/KOC (pH 5.5): 340.28
ACD/LogD (pH 7.4): 2.12
ACD/BCF (pH 7.4): 24.18
ACD/KOC (pH 7.4): 340.28
Polar Surface Area: 49 Å2
Polarizability: 19.3±0.5 10-24cm3
Surface Tension: 46.7±5.0 dyne/cm
Molar Volume: 146.8±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) =  2.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  294.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  57.37  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0013  (Modified Grain method)
    Subcooled liquid VP: 0.00259 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):  510.7
       log Kow used: 2.16 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  365.43 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.19E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.468E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.16  (KowWin est)
  Log Kaw used:  -5.532  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  7.692
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9768
   Biowin2 (Non-Linear Model)     :   0.9952
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7561  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5470  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2757
   Biowin6 (MITI Non-Linear Model):   0.1712
 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):  0.345 Pa (0.00259 mm Hg)
  Log Koa (Koawin est  ): 7.692
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  8.69E-006 
       Octanol/air (Koa) model:  1.21E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000314 
       Mackay model           :  0.000694 
       Octanol/air (Koa) model:  0.000965 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.6780 E-12 cm3/molecule-sec
      Half-Life =     1.233 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    14.790 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000504 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  566.5
      Log Koc:  2.753 

 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 = 0.966 (BCF = 9.238)
       log Kow used: 2.16 (estimated)

 Volatilization from Water:
    Henry LC:  7.19E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.041E+004  hours   (433.6 days)
    Half-Life from Model Lake : 1.136E+005  hours   (4734 days)

 Removal In Wastewater Treatment:
    Total removal:               2.43  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.32  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.836           29.6         1000       
   Water     24.3            360          1000       
   Soil      74.8            720          1000       
   Sediment  0.104           3.24e+003    0          
     Persistence Time: 585 hr




                    

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