ChemSpider 2D Image | Ethyl 4'-(butyrylamino)-1'H-spiro[cyclopentane-1,2'-naphthalene]-3'-carboxylate | C21H27NO3

Ethyl 4'-(butyrylamino)-1'H-spiro[cyclopentane-1,2'-naphthalene]-3'-carboxylate

  • Molecular FormulaC21H27NO3
  • Average mass341.444 Da
  • Monoisotopic mass341.199097 Da
  • ChemSpider ID2366822

More details:






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

4'-(Butyrylamino)-1'H-spiro[cyclopentane-1,2'-naphthalene]-3'-carboxylate d'éthyle [French] [ACD/IUPAC Name]
Ethyl 4'-(butyrylamino)-1'H-spiro[cyclopentane-1,2'-naphthalene]-3'-carboxylate [ACD/IUPAC Name]
Ethyl-4'-(butyrylamino)-1'H-spiro[cyclopentane-1,2'-naphthalene]-3'-carboxylat [German] [ACD/IUPAC Name]
Spiro[cyclopentane-1,2'(1'H)-naphthalene]-3'-carboxylic acid, 4'-[(1-oxobutyl)amino]-, ethyl ester [ACD/Index Name]
221238-99-9 [RN]
C21H27NO3
ethyl 1-(butanoylamino)spiro[3,4-dihydronaphthalene-3,1'-cyclopentane]-2-carboxylate
ethyl 1-(butanoylamino)spiro[4H-naphthalene-3,1'-cyclopentane]-2-carboxylate
ethyl 4'-(butanoylamino)-1'H-spiro[cyclopentane-1,2'-naphthalene]-3'-carboxylate
ethyl 4'-butyramido-1'H-spiro[cyclopentane-1,2'-naphthalene]-3'-carboxylate

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

ChemDiv1_024759 [DBID]
ZINC04764994 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.1±0.1 g/cm3
Boiling Point: 536.9±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.4±3.0 kJ/mol
Flash Point: 278.5±30.1 °C
Index of Refraction: 1.565
Molar Refractivity: 97.2±0.4 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.67
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3579.39
ACD/KOC (pH 5.5): 12173.36
ACD/LogD (pH 7.4): 4.98
ACD/BCF (pH 7.4): 3579.39
ACD/KOC (pH 7.4): 12173.36
Polar Surface Area: 55 Å2
Polarizability: 38.5±0.5 10-24cm3
Surface Tension: 46.4±5.0 dyne/cm
Molar Volume: 298.5±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) =  5.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  485.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  205.97  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  7.59E-010  (Modified Grain method)
    Subcooled liquid VP: 6.26E-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):  0.3195
       log Kow used: 5.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.1085 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.05E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.067E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.08  (KowWin est)
  Log Kaw used:  -9.540  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.620
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8401
   Biowin2 (Non-Linear Model)     :   0.9778
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.2436  (months      )
   Biowin4 (Primary Survey Model) :   3.5675  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4395
   Biowin6 (MITI Non-Linear Model):   0.2746
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9589
 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):  8.35E-006 Pa (6.26E-008 mm Hg)
  Log Koa (Koawin est  ): 14.620
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.359 
       Octanol/air (Koa) model:  102 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.928 
       Mackay model           :  0.966 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  44.2545 E-12 cm3/molecule-sec
      Half-Life =     0.242 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.900 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     2.100000 E-17 cm3/molecule-sec
      Half-Life =     0.546 Days (at 7E11 mol/cm3)
      Half-Life =     13.097 Hrs
   Fraction sorbed to airborne particulates (phi): 0.947 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  3.988E+004
      Log Koc:  4.601 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.954E-003  L/mol-sec
  Kb Half-Life at pH 8:      11.238  years  
  Kb Half-Life at pH 7:     112.381  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.212 (BCF = 1630)
       log Kow used: 5.08 (estimated)

 Volatilization from Water:
    Henry LC:  7.05E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.535E+008  hours   (6.394E+006 days)
    Half-Life from Model Lake : 1.674E+009  hours   (6.975E+007 days)

 Removal In Wastewater Treatment:
    Total removal:              80.08  percent
    Total biodegradation:        0.69  percent
    Total sludge adsorption:    79.39  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       0.000536        4.02         1000       
   Water     5.85            1.44e+003    1000       
   Soil      72.9            2.88e+003    1000       
   Sediment  21.3            1.3e+004     0          
     Persistence Time: 3.59e+003 hr




                    

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