ChemSpider 2D Image | 1-methyl-2-[(phenylthio)methyl]-3-indolecarbonitrile | C17H14N2S

1-methyl-2-[(phenylthio)methyl]-3-indolecarbonitrile

  • Molecular FormulaC17H14N2S
  • Average mass278.371 Da
  • Monoisotopic mass278.087769 Da
  • ChemSpider ID575387

More details:

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

1H-Indole-3-carbonitrile, 1-methyl-2-[(phenylthio)methyl]- [ACD/Index Name]
1-Methyl-2-[(phenylsulfanyl)methyl]-1H-indol-3-carbonitril [German] [ACD/IUPAC Name]
1-Methyl-2-[(phenylsulfanyl)methyl]-1H-indole-3-carbonitrile [ACD/IUPAC Name]
1-Méthyl-2-[(phénylsulfanyl)méthyl]-1H-indole-3-carbonitrile [French] [ACD/IUPAC Name]
1-methyl-2-[(phenylthio)methyl]-3-indolecarbonitrile
1-methyl-2-(phenylsulfanylmethyl)indole-3-carbonitrile
1-methyl-2-(phenylthiomethyl)indole-3-carbonitrile
328276-45-5 [RN]

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

AG-205/07905038 [DBID]
MLS000078755 [DBID]
SMR000036143 [DBID]
ZINC00552999 [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: 480.7±35.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 74.5±3.0 kJ/mol
    Flash Point: 244.5±25.9 °C
    Index of Refraction: 1.636
    Molar Refractivity: 86.7±0.5 cm3
    #H bond acceptors: 2
    #H bond donors: 0
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 0
    ACD/LogP: 3.55
    ACD/LogD (pH 5.5): 4.50
    ACD/BCF (pH 5.5): 1542.65
    ACD/KOC (pH 5.5): 6664.37
    ACD/LogD (pH 7.4): 4.50
    ACD/BCF (pH 7.4): 1542.65
    ACD/KOC (pH 7.4): 6664.37
    Polar Surface Area: 54 Å2
    Polarizability: 34.4±0.5 10-24cm3
    Surface Tension: 45.8±7.0 dyne/cm
    Molar Volume: 242.0±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) =  4.46

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  435.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  167.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.78E-008  (Modified Grain method)
    Subcooled liquid VP: 1.12E-006 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):  1.387
       log Kow used: 4.46 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.077646 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   4.30E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  9.982E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.46  (KowWin est)
  Log Kaw used:  -7.755  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0501
   Biowin2 (Non-Linear Model)     :   0.9959
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5236  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3858  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0257
   Biowin6 (MITI Non-Linear Model):   0.0134
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1085
 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):  0.000149 Pa (1.12E-006 mm Hg)
  Log Koa (Koawin est  ): 12.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.0201 
       Octanol/air (Koa) model:  0.403 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.42 
       Mackay model           :  0.616 
       Octanol/air (Koa) model:  0.97 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.7281 E-12 cm3/molecule-sec
      Half-Life =     0.176 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.114 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.518 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.308E+005
      Log Koc:  5.117 

 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 = 2.732 (BCF = 540)
       log Kow used: 4.46 (estimated)

 Volatilization from Water:
    Henry LC:  4.3E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.272E+006  hours   (9.466E+004 days)
    Half-Life from Model Lake : 2.478E+007  hours   (1.033E+006 days)

 Removal In Wastewater Treatment:
    Total removal:              53.91  percent
    Total biodegradation:        0.51  percent
    Total sludge adsorption:    53.40  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       0.00548         4.23         1000       
   Water     10.3            900          1000       
   Soil      82.7            1.8e+003     1000       
   Sediment  7.04            8.1e+003     0          
     Persistence Time: 1.93e+003 hr

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