ChemSpider 2D Image | Ethyl (2Z)-{8-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-3-pyrrolidinylidene]-3,3,6,10-tetramethyl-2-azaspiro[4.5]deca-6,9-dien-1-ylidene}acetate | C27H38N2O4

Ethyl (2Z)-{8-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-3-pyrrolidinylidene]-3,3,6,10-tetramethyl-2-azaspiro[4.5]deca-6,9-dien-1-ylidene}acetate

  • Molecular FormulaC27H38N2O4
  • Average mass454.602 Da
  • Monoisotopic mass454.283173 Da
  • ChemSpider ID4454202
  • Double-bond stereo - Double-bond stereo


More details:






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

(2Z)-{8-[(2Z)-2-(2-Éthoxy-2-oxoéthylidène)-5,5-diméthyl-3-pyrrolidinylidène]-3,3,6,10-tétraméthyl-2-azaspiro[4.5]déca-6,9-dién-1-ylidène}acétate d'éthyle [French] [ACD/IUPAC Name]
Acetic acid, 2-[8-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-3-pyrrolidinylidene]-3,3,6,10-tetramethyl-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]-, ethyl ester, (2Z)- [ACD/Index Name]
Ethyl (2Z)-{8-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-5,5-dimethyl-3-pyrrolidinylidene]-3,3,6,10-tetramethyl-2-azaspiro[4.5]deca-6,9-dien-1-ylidene}acetate [ACD/IUPAC Name]
Ethyl (2Z)-{8-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-5,5-dimethylpyrrolidin-3-ylidene]-3,3,6,10-tetramethyl-2-azaspiro[4.5]deca-6,9-dien-1-ylidene}acetate
Ethyl-(2Z)-{8-[(2Z)-2-(2-ethoxy-2-oxoethyliden)-5,5-dimethyl-3-pyrrolidinyliden]-3,3,6,10-tetramethyl-2-azaspiro[4.5]deca-6,9-dien-1-yliden}acetat [German] [ACD/IUPAC Name]
[3-(1-Ethoxycarbonylmethylene-3,3,6,10-tetramethyl-2-aza-spiro[4.5]deca-6,9-dien-8-ylidene)-5,5-dimethyl-pyrrolidin-2-ylidene]-acetic acid ethyl ester
ethyl (2Z)-{8-[(2Z)-2-(2-ethoxy-2-oxoethylidene)-5,5-dimethylpyrrolidin-3-ylidene]-3,3,6,10-tetramethyl-2-azaspiro[4.5]deca-6,9-dien-1-ylidene}ethanoate
ethyl 2-(3-{1-[(ethoxycarbonyl)methylene]-3,3,6,10-tetramethyl-2-azaspiro[4.5]deca-6,9-dien-8-ylidene}-5,5-dimethylazolidin-2-ylidene)acetate

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

A2872/0120995 [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: 584.7±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 87.4±3.0 kJ/mol
Flash Point: 307.4±30.1 °C
Index of Refraction: 1.561
Molar Refractivity: 130.2±0.4 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.20
ACD/LogD (pH 5.5): 4.20
ACD/BCF (pH 5.5): 769.48
ACD/KOC (pH 5.5): 3267.70
ACD/LogD (pH 7.4): 4.53
ACD/BCF (pH 7.4): 1619.28
ACD/KOC (pH 7.4): 6876.46
Polar Surface Area: 77 Å2
Polarizability: 51.6±0.5 10-24cm3
Surface Tension: 43.9±5.0 dyne/cm
Molar Volume: 402.2±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) =  5.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  509.48  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.03  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.41E-010  (Modified Grain method)
    Subcooled liquid VP: 1.58E-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):  0.3356
       log Kow used: 5.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.62E-013  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.513E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.42  (KowWin est)
  Log Kaw used:  -10.830  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6353
   Biowin2 (Non-Linear Model)     :   0.8535
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8875  (months      )
   Biowin4 (Primary Survey Model) :   3.2760  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4829
   Biowin6 (MITI Non-Linear Model):   0.0300
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.5870
 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):  2.11E-006 Pa (1.58E-008 mm Hg)
  Log Koa (Koawin est  ): 16.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.42 
       Octanol/air (Koa) model:  4.37E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.981 
       Mackay model           :  0.991 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 414.5554 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    18.577 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    35.709999 E-17 cm3/molecule-sec
      Half-Life =     0.032 Days (at 7E11 mol/cm3)
      Half-Life =     46.212 Min
   Fraction sorbed to airborne particulates (phi): 0.986 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.578E+005
      Log Koc:  5.661 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.247E-002  L/mol-sec
  Kb Half-Life at pH 8:       1.761  years  
  Kb Half-Life at pH 7:      17.606  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 3.471 (BCF = 2960)
       log Kow used: 5.42 (estimated)

 Volatilization from Water:
    Henry LC:  3.62E-013 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.448E+009  hours   (1.437E+008 days)
    Half-Life from Model Lake : 3.762E+010  hours   (1.567E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              87.19  percent
    Total biodegradation:        0.74  percent
    Total sludge adsorption:    86.45  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       9.55e-005       0.343        1000       
   Water     4.41            1.44e+003    1000       
   Soil      63.2            2.88e+003    1000       
   Sediment  32.4            1.3e+004     0          
     Persistence Time: 4.11e+003 hr




                    

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