ChemSpider 2D Image | N-(3'-Cyano-1'H-spiro[cyclopentane-1,2'-naphthalen]-4'-yl)butanamide | C19H22N2O

N-(3'-Cyano-1'H-spiro[cyclopentane-1,2'-naphthalen]-4'-yl)butanamide

  • Molecular FormulaC19H22N2O
  • Average mass294.391 Da
  • Monoisotopic mass294.173218 Da
  • ChemSpider ID666738

More details:

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

Butanamide, N-(3'-cyanospiro[cyclopentane-1,2'(1'H)-naphthalen]-4'-yl)- [ACD/Index Name]
N-(3'-Cyan-1'H-spiro[cyclopentane-1,2'-naphthalen]-4'-yl)butanamid [German] [ACD/IUPAC Name]
N-(3'-Cyano-1'H-spiro[cyclopentane-1,2'-naphthalen]-4'-yl)butanamide [ACD/IUPAC Name]
N-(3'-Cyano-1'H-spiro[cyclopentane-1,2'-naphthalen]-4'-yl)butanamide [French] [ACD/IUPAC Name]
136819-70-0 [RN]
AC1LFZAP
AGN-PC-0JW21Q
CHEMBL1391469
MolPort-002-139-294
N-(2-cyanospiro[3,4-dihydronaphthalene-3,1'-cyclopentane]yl)butanamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MLS000061158 [DBID]
SMR000069226 [DBID]
ZINC00235699 [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: 514.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.7±3.0 kJ/mol
    Flash Point: 265.2±30.1 °C
    Index of Refraction: 1.585
    Molar Refractivity: 86.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 4
    #Rule of 5 Violations: 1
    ACD/LogP: 5.29
    ACD/LogD (pH 5.5): 4.87
    ACD/BCF (pH 5.5): 2969.90
    ACD/KOC (pH 5.5): 10650.84
    ACD/LogD (pH 7.4): 4.87
    ACD/BCF (pH 7.4): 2969.90
    ACD/KOC (pH 7.4): 10650.84
    Polar Surface Area: 53 Å2
    Polarizability: 34.1±0.5 10-24cm3
    Surface Tension: 50.1±5.0 dyne/cm
    Molar Volume: 256.8±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) =  4.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  482.98  (Adapted Stein & Brown method)
    Melting Pt (deg C):  204.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  9.26E-010  (Modified Grain method)
    Subcooled liquid VP: 7.37E-008 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):  2.398
       log Kow used: 4.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  43.469 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.90E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.496E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.07  (KowWin est)
  Log Kaw used:  -9.491  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.561
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9953
   Biowin2 (Non-Linear Model)     :   0.9934
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1250  (months      )
   Biowin4 (Primary Survey Model) :   3.3413  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.2575
   Biowin6 (MITI Non-Linear Model):   0.0933
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0772
 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):  9.83E-006 Pa (7.37E-008 mm Hg)
  Log Koa (Koawin est  ): 13.561
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.305 
       Octanol/air (Koa) model:  8.93 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.917 
       Mackay model           :  0.961 
       Octanol/air (Koa) model:  0.999 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  30.0528 E-12 cm3/molecule-sec
      Half-Life =     0.356 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     4.271 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     0.105000 E-17 cm3/molecule-sec
      Half-Life =    10.914 Days (at 7E11 mol/cm3)
   Fraction sorbed to airborne particulates (phi): 0.939 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.512E+004
      Log Koc:  4.654 

 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 = 2.435 (BCF = 272.2)
       log Kow used: 4.07 (estimated)

 Volatilization from Water:
    Henry LC:  7.9E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.272E+008  hours   (5.298E+006 days)
    Half-Life from Model Lake : 1.387E+009  hours   (5.78E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              33.36  percent
    Total biodegradation:        0.35  percent
    Total sludge adsorption:    33.01  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       0.000629        8.27         1000       
   Water     8.41            1.44e+003    1000       
   Soil      88.6            2.88e+003    1000       
   Sediment  2.99            1.3e+004     0          
     Persistence Time: 2.94e+003 hr

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