ChemSpider 2D Image | 1-(2-Methylphenyl)-4-oxo-2-sulfanyl-1,5-diazaspiro[5.5]undec-2-ene-3-carbonitrile | C17H19N3OS

1-(2-Methylphenyl)-4-oxo-2-sulfanyl-1,5-diazaspiro[5.5]undec-2-ene-3-carbonitrile

  • Molecular FormulaC17H19N3OS
  • Average mass313.417 Da
  • Monoisotopic mass313.124878 Da
  • ChemSpider ID724917

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

1-(2-Methylphenyl)-4-oxo-2-sulfanyl-1,5-diazaspiro[5.5]undec-2-en-3-carbonitril [German] [ACD/IUPAC Name]
1-(2-Methylphenyl)-4-oxo-2-sulfanyl-1,5-diazaspiro[5.5]undec-2-ene-3-carbonitrile [ACD/IUPAC Name]
1-(2-Méthylphényl)-4-oxo-2-sulfanyl-1,5-diazaspiro[5.5]undéc-2-ène-3-carbonitrile [French] [ACD/IUPAC Name]
1,5-Diazaspiro[5.5]undec-2-ene-3-carbonitrile, 2-mercapto-1-(2-methylphenyl)-4-oxo- [ACD/Index Name]
2-Mercapto-4-oxo-1-o-tolyl-1,5-diaza-spiro[5.5]undec-2-ene-3-carbonitrile
5-(2-methylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
720672-27-5 [RN]
AC1LH0AH
AGN-PC-0JWOMX
CHEMBL1404864
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AF-399/42810631 [DBID]
BAS 09636974 [DBID]
MLS000559258 [DBID]
SMR000178689 [DBID]
ZINC00352260 [DBID]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point: 482.3±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: 1.643
    Molar Refractivity: 88.5±0.4 cm3
    #H bond acceptors: 4
    #H bond donors: 1
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 2.96
    ACD/LogD (pH 5.5): 2.01
    ACD/BCF (pH 5.5): 10.34
    ACD/KOC (pH 5.5): 84.84
    ACD/LogD (pH 7.4): 0.28
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.55
    Polar Surface Area: 95 Å2
    Polarizability: 35.1±0.5 10-24cm3
    Surface Tension: 60.2±5.0 dyne/cm
    Molar Volume: 244.9±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) =  4.91

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  524.70  (Adapted Stein & Brown method)
    Melting Pt (deg C):  224.14  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  4.77E-011  (Modified Grain method)
    Subcooled liquid VP: 6.47E-009 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):  0.3594
       log Kow used: 4.91 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1421.8 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Allylic/Vinyl Nitriles
       Thiols(mercaptans)
       Acrylamides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.22E-010  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.473E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.91  (KowWin est)
  Log Kaw used:  -7.474  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  12.384
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7810
   Biowin2 (Non-Linear Model)     :   0.9258
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8282  (months      )
   Biowin4 (Primary Survey Model) :   3.0258  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1338
   Biowin6 (MITI Non-Linear Model):   0.0204
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.4944
 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):  8.63E-007 Pa (6.47E-009 mm Hg)
  Log Koa (Koawin est  ): 12.384
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.48 
       Octanol/air (Koa) model:  0.594 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  0.979 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  64.1181 E-12 cm3/molecule-sec
      Half-Life =     0.167 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.002 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.008750 E-17 cm3/molecule-sec
      Half-Life =   130.971 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2255
      Log Koc:  3.353 

 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 = 3.078 (BCF = 1196)
       log Kow used: 4.91 (estimated)

 Volatilization from Water:
    Henry LC:  8.22E-010 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.261E+006  hours   (5.254E+004 days)
    Half-Life from Model Lake : 1.376E+007  hours   (5.732E+005 days)

 Removal In Wastewater Treatment:
    Total removal:              74.65  percent
    Total biodegradation:        0.66  percent
    Total sludge adsorption:    73.99  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       0.0624          4            1000       
   Water     8.72            1.44e+003    1000       
   Soil      69.4            2.88e+003    1000       
   Sediment  21.8            1.3e+004     0          
     Persistence Time: 2.34e+003 hr

    Click to predict properties on the Chemicalize site


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