ChemSpider 2D Image | 2-[(2-Cyanophenyl)sulfanyl]-N-(spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl)benzamide | C25H20N2O3S

2-[(2-Cyanophenyl)sulfanyl]-N-(spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl)benzamide

  • Molecular FormulaC25H20N2O3S
  • Average mass428.503 Da
  • Monoisotopic mass428.119476 Da
  • ChemSpider ID1665759

More details:

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

2-[(2-Cyanophenyl)sulfanyl]-N-(spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl)benzamide [ACD/IUPAC Name]
2-[(2-Cyanophényl)sulfanyl]-N-(spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl)benzamide [French] [ACD/IUPAC Name]
2-[(2-Cyanphenyl)sulfanyl]-N-(spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl)benzamid [German] [ACD/IUPAC Name]
Benzamide, 2-[(2-cyanophenyl)thio]-N-spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-yl- [ACD/Index Name]
[2-(2-cyanophenylthio)phenyl]-N-spiro[benzo[d]1,3-dioxolane-2,1'-cyclopentane]-5-ylcarboxamide
2-(2-cyanophenyl)sulfanyl-N-spiro[1,3-benzodioxole-2,1'-cyclopentane]-5-ylbenzamide
2-[(2-cyanophenyl)sulfanyl]-N-{spiro[1,3-benzodioxole-2,1'-cyclopentane]-6-yl}benzamide
2-[(2-cyanophenyl)thio]-N-spiro[1,3-benzodioxole-2,1'-cyclopentan]-5-ylbenzamide
695198-44-8 [RN]
MFCD03855376

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

A3314/0140875 [DBID]
ZINC02875225 [DBID]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 522.2±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.4 mmHg at 25°C
    Enthalpy of Vaporization: 79.6±3.0 kJ/mol
    Flash Point: 269.6±30.1 °C
    Index of Refraction: 1.702
    Molar Refractivity: 119.7±0.4 cm3
    #H bond acceptors: 5
    #H bond donors: 1
    #Freely Rotating Bonds: 5
    #Rule of 5 Violations: 1
    ACD/LogP: 6.29
    ACD/LogD (pH 5.5): 5.31
    ACD/BCF (pH 5.5): 6377.28
    ACD/KOC (pH 5.5): 18405.59
    ACD/LogD (pH 7.4): 5.31
    ACD/BCF (pH 7.4): 6377.10
    ACD/KOC (pH 7.4): 18405.05
    Polar Surface Area: 97 Å2
    Polarizability: 47.5±0.5 10-24cm3
    Surface Tension: 71.4±5.0 dyne/cm
    Molar Volume: 308.9±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) =  5.39

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  628.01  (Adapted Stein & Brown method)
    Melting Pt (deg C):  272.39  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.58E-014  (Modified Grain method)
    Subcooled liquid VP: 1.36E-011 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):  0.02768
       log Kow used: 5.39 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.10137 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Vinyl/Allyl Ethers

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.52E-015  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.255E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.39  (KowWin est)
  Log Kaw used:  -12.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  17.902
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.1820
   Biowin2 (Non-Linear Model)     :   0.0131
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8862  (months      )
   Biowin4 (Primary Survey Model) :   3.1968  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.1306
   Biowin6 (MITI Non-Linear Model):   0.0014
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -2.0446
 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):  1.81E-009 Pa (1.36E-011 mm Hg)
  Log Koa (Koawin est  ): 17.902
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.65E+003 
       Octanol/air (Koa) model:  1.96E+005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 242.8121 E-12 cm3/molecule-sec
      Half-Life =     0.044 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.529 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     5.185000 E-17 cm3/molecule-sec
      Half-Life =     0.221 Days (at 7E11 mol/cm3)
      Half-Life =      5.305 Hrs
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  7758
      Log Koc:  3.890 

 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 = 3.449 (BCF = 2809)
       log Kow used: 5.39 (estimated)

 Volatilization from Water:
    Henry LC:  7.52E-015 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.612E+011  hours   (6.715E+009 days)
    Half-Life from Model Lake : 1.758E+012  hours   (7.326E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              86.73  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    85.99  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       0.00258         0.881        1000       
   Water     4.79            1.44e+003    1000       
   Soil      62.1            2.88e+003    1000       
   Sediment  33.1            1.3e+004     0          
     Persistence Time: 3.77e+003 hr

    Click to predict properties on the Chemicalize site


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