ChemSpider 2D Image | 4-(METHYLTHIO)BENZONITRILE | C8H7NS

4-(METHYLTHIO)BENZONITRILE

  • Molecular FormulaC8H7NS
  • Average mass149.213 Da
  • Monoisotopic mass149.029922 Da
  • ChemSpider ID513730

More details:

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

21382-98-9 [RN]
4-(Methylsulfanyl)benzonitril [German] [ACD/IUPAC Name]
4-(Methylsulfanyl)benzonitrile [ACD/IUPAC Name]
4-(Méthylsulfanyl)benzonitrile [French] [ACD/IUPAC Name]
4-(METHYLTHIO)BENZONITRILE
Benzonitrile, 4-(methylthio)- [ACD/Index Name]
MFCD00010381 [MDL number]
[21382-98-9] [RN]
4- BENZONITRILE
4-(Methylmercapto)benzonitrile
More...

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

279684_ALDRICH [DBID]
CCRIS 4693 [DBID]
ZINC00157122 [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 273.5±23.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 51.2±3.0 kJ/mol
Flash Point: 119.2±22.6 °C
Index of Refraction: 1.590
Molar Refractivity: 44.0±0.4 cm3
#H bond acceptors: 1
#H bond donors: 0
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 2.50
ACD/LogD (pH 5.5): 2.68
ACD/BCF (pH 5.5): 64.63
ACD/KOC (pH 5.5): 687.90
ACD/LogD (pH 7.4): 2.68
ACD/BCF (pH 7.4): 64.63
ACD/KOC (pH 7.4): 687.90
Polar Surface Area: 49 Å2
Polarizability: 17.4±0.5 10-24cm3
Surface Tension: 48.4±5.0 dyne/cm
Molar Volume: 130.3±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) =  2.14

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  263.13  (Adapted Stein & Brown method)
    Melting Pt (deg C):  42.54  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00936  (Modified Grain method)
    Subcooled liquid VP: 0.0135 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):  617
       log Kow used: 2.14 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  84.917 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-006  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.978E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.14  (KowWin est)
  Log Kaw used:  -4.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.347
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9835
   Biowin2 (Non-Linear Model)     :   0.9961
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.7871  (weeks       )
   Biowin4 (Primary Survey Model) :   3.5673  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3732
   Biowin6 (MITI Non-Linear Model):   0.2596
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3748
 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):  1.8 Pa (0.0135 mm Hg)
  Log Koa (Koawin est  ): 6.347
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.67E-006 
       Octanol/air (Koa) model:  5.46E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  6.02E-005 
       Mackay model           :  0.000133 
       Octanol/air (Koa) model:  4.37E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   3.2804 E-12 cm3/molecule-sec
      Half-Life =     3.261 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    39.127 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.68E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  307.1
      Log Koc:  2.487 

 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 = 0.948 (BCF = 8.88)
       log Kow used: 2.14 (estimated)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:        337  hours   (14.04 days)
    Half-Life from Model Lake :       3779  hours   (157.5 days)

 Removal In Wastewater Treatment:
    Total removal:               2.51  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.30  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.68            78.3         1000       
   Water     29              360          1000       
   Soil      67.2            720          1000       
   Sediment  0.12            3.24e+003    0          
     Persistence Time: 457 hr

Click to predict properties on the Chemicalize site


Advertisement