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Search term: MF = 'C_{16}H_{13}N_{3}S'
ChemSpider 2D Image | 2-[(4-Cyanobenzyl)sulfanyl]-4,6-dimethylnicotinonitrile | C16H13N3S

2-[(4-Cyanobenzyl)sulfanyl]-4,6-dimethylnicotinonitrile

  • Molecular FormulaC16H13N3S
  • Average mass279.359 Da
  • Monoisotopic mass279.083008 Da
  • ChemSpider ID845333

More details:

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

2-[(4-Cyanbenzyl)sulfanyl]-4,6-dimethylnicotinonitril [German] [ACD/IUPAC Name]
2-[(4-Cyanobenzyl)sulfanyl]-4,6-dimethylnicotinonitrile [ACD/IUPAC Name]
2-[(4-Cyanobenzyl)sulfanyl]-4,6-diméthylnicotinonitrile [French] [ACD/IUPAC Name]
3-Pyridinecarbonitrile, 2-[[(4-cyanophenyl)methyl]thio]-4,6-dimethyl- [ACD/Index Name]
2-[(4-cyanobenzyl)sulfanyl]-4,6-dimethylpyridine-3-carbonitrile
2-[(4-cyanobenzyl)thio]-4,6-dimethylnicotinonitrile
2-[(4-cyanophenyl)methylthio]-4,6-dimethylpyridine-3-carbonitrile
2-{[(4-cyanophenyl)methyl]sulfanyl}-4,6-dimethylpyridine-3-carbonitrile

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

A3437/0145883 [DBID]
MLS000096954 [DBID]
SMR000074753 [DBID]
ZINC00617194 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 482.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 74.7±3.0 kJ/mol
Flash Point: 245.5±28.7 °C
Index of Refraction: 1.633
Molar Refractivity: 80.3±0.4 cm3
#H bond acceptors: 3
#H bond donors: 0
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.14
ACD/LogD (pH 5.5): 3.31
ACD/BCF (pH 5.5): 191.65
ACD/KOC (pH 5.5): 1497.69
ACD/LogD (pH 7.4): 3.31
ACD/BCF (pH 7.4): 191.65
ACD/KOC (pH 7.4): 1497.72
Polar Surface Area: 86 Å2
Polarizability: 31.8±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 224.8±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) =  3.76

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  437.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  180.69  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.37E-008  (Modified Grain method)
    Subcooled liquid VP: 9.9E-007 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):  5.436
       log Kow used: 3.76 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.34E-011  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.603E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.76  (KowWin est)
  Log Kaw used:  -8.523  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.283
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1833
   Biowin2 (Non-Linear Model)     :   0.9996
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0532  (months      )
   Biowin4 (Primary Survey Model) :   3.1585  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0592
   Biowin6 (MITI Non-Linear Model):   0.0117
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2491
 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):  0.000132 Pa (9.9E-007 mm Hg)
  Log Koa (Koawin est  ): 12.283
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0227 
       Octanol/air (Koa) model:  0.471 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.451 
       Mackay model           :  0.645 
       Octanol/air (Koa) model:  0.974 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  11.2832 E-12 cm3/molecule-sec
      Half-Life =     0.948 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.375 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.548 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.057E+005
      Log Koc:  5.024 

 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 = 2.193 (BCF = 155.8)
       log Kow used: 3.76 (estimated)

 Volatilization from Water:
    Henry LC:  7.34E-011 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.333E+007  hours   (5.555E+005 days)
    Half-Life from Model Lake : 1.454E+008  hours   (6.06E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              20.42  percent
    Total biodegradation:        0.24  percent
    Total sludge adsorption:    20.18  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       0.000727        22.8         1000       
   Water     8.81            1.44e+003    1000       
   Soil      89.7            2.88e+003    1000       
   Sediment  1.46            1.3e+004     0          
     Persistence Time: 2.88e+003 hr

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