ChemSpider 2D Image | Diethyl (2Z,2'Z)-2,2'-(6-methoxy-4,4,5',5'-tetramethyl-4,5-dihydro-2'H-spiro[3-benzazepine-7,3'-pyrrolidine]-2,2'(3H)-diylidene)diacetate | C26H36N2O5

Diethyl (2Z,2'Z)-2,2'-(6-methoxy-4,4,5',5'-tetramethyl-4,5-dihydro-2'H-spiro[3-benzazepine-7,3'-pyrrolidine]-2,2'(3H)-diylidene)diacetate

  • Molecular FormulaC26H36N2O5
  • Average mass456.574 Da
  • Monoisotopic mass456.262421 Da
  • ChemSpider ID4462907

  • Double-bond stereo - Double-bond stereo

More details:

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

(2Z,2'Z)-2,2'-(6-Méthoxy-4,4,5',5'-tétraméthyl-4,5-dihydro-2'H-spiro[3-benzazepine-7,3'-pyrrolidine]-2,2'(3H)-diylidène)diacétate de diéthyle [French] [ACD/IUPAC Name]
Acetic acid, 2,2'-(4,5-dihydro-6-methoxy-4,4,5',5'-tetramethylspiro[7H-3-benzazepine-7,3'-pyrrolidine]-2,2'(3H)-diylidene)bis-, diethyl ester, (2Z,2'Z)- [ACD/Index Name]
Diethyl (2Z,2'Z)-2,2'-(6-methoxy-4,4,5',5'-tetramethyl-4,5-dihydro-2'H-spiro[3-benzazepine-7,3'-pyrrolidine]-2,2'(3H)-diylidene)diacetate [ACD/IUPAC Name]
Diethyl-(2Z,2'Z)-2,2'-(6-methoxy-4,4,5',5'-tetramethyl-4,5-dihydro-2'H-spiro[3-benzazepine-7,3'-pyrrolidine]-2,2'(3H)-diyliden)diacetat [German] [ACD/IUPAC Name]
diethyl (2Z,2'Z)-2,2'-(6-methoxy-4,4,5',5'-tetramethyl-4,5-dihydro-2'H-spiro[3-benzazepine-7,3'-pyrrolidine]-2,2'(3H)-diylidene)diethanoate
diethyl (2Z,2'Z)-2,2'-[(2Z)-6-methoxy-4,4,5',5'-tetramethyl-4,5-dihydro-2'H-spiro[3-benzazepine-7,3'-pyrrolidine]-2,2'-diylidene]diacetate
ethyl 2-{13-[(ethoxycarbonyl)methylene]-9-methoxy-2,2,16,16-tetramethylspiro[8-hydro-1H,3H-benzo[1,2-d]azepine-8,3'-pyrrolidine]-4-ylidene}acetate

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

A3989/0169931 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 646.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.4±3.0 kJ/mol
Flash Point: 345.0±31.5 °C
Index of Refraction: 1.564
Molar Refractivity: 127.5±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 116.17
ACD/KOC (pH 5.5): 1002.25
ACD/LogD (pH 7.4): 3.11
ACD/BCF (pH 7.4): 135.01
ACD/KOC (pH 7.4): 1164.88
Polar Surface Area: 86 Å2
Polarizability: 50.5±0.5 10-24cm3
Surface Tension: 45.6±5.0 dyne/cm
Molar Volume: 392.2±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) =  3.61

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  510.93  (Adapted Stein & Brown method)
    Melting Pt (deg C):  217.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-010  (Modified Grain method)
    Subcooled liquid VP: 1.45E-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):  11.32
       log Kow used: 3.61 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1752.1 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.37E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.793E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.61  (KowWin est)
  Log Kaw used:  -12.252  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  15.862
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2870
   Biowin2 (Non-Linear Model)     :   0.1551
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.8744  (months      )
   Biowin4 (Primary Survey Model) :   3.2634  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4843
   Biowin6 (MITI Non-Linear Model):   0.0258
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.8382
 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):  1.93E-006 Pa (1.45E-008 mm Hg)
  Log Koa (Koawin est  ): 15.862
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55 
       Octanol/air (Koa) model:  1.79E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.982 
       Mackay model           :  0.992 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 404.8697 E-12 cm3/molecule-sec
      Half-Life =     0.026 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    19.021 Min
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    11.660000 E-17 cm3/molecule-sec
      Half-Life =     0.098 Days (at 7E11 mol/cm3)
      Half-Life =      2.359 Hrs
   Fraction sorbed to airborne particulates (phi): 0.987 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.744E+004
      Log Koc:  4.242 

 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 = 2.082 (BCF = 120.8)
       log Kow used: 3.61 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 9.132E+010  hours   (3.805E+009 days)
    Half-Life from Model Lake : 9.962E+011  hours   (4.151E+010 days)

 Removal In Wastewater Treatment:
    Total removal:              15.79  percent
    Total biodegradation:        0.21  percent
    Total sludge adsorption:    15.58  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       5.79e-006       0.5          1000       
   Water     9.02            1.44e+003    1000       
   Soil      90              2.88e+003    1000       
   Sediment  1.02            1.3e+004     0          
     Persistence Time: 2.85e+003 hr

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